NP-MRD: Showing NP-Card for Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside (NP0025665)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:43:58 UTC

Updated at

2021-06-29 23:50:45 UTC

NP-MRD ID

NP0025665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside

Provided By

JEOL Database JEOL Logo

Description

3Beta-(4-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside is found in Urginea maritima. It was first documented in 2001 (IIzuka, M., et al.). Based on a literature review very few articles have been published on 3beta-(4-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

101107  0  0  0  0            999 V2000
   -2.4748   -3.4848    3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.6561    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -4.4223    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.5497    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -3.2941    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.7683    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383   -1.6991    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4868   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.5226   -0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4200    1.0073   -1.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.5931   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    2.7609   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5468   -2.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657    1.1004   -3.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0244    1.4712   -4.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1497    2.5332   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    3.9057   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.5183   -6.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2070    3.8169   -6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    4.6865   -7.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    5.8311   -8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    6.2437   -7.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    7.2995   -8.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    5.4007   -7.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    4.2080   -6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3371   -6.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0807    1.0399   -4.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4203    2.0916   -3.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3525    3.1849   -3.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0543   -0.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182    0.9417    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.2941   -1.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2125   -2.2274    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3495   -5.3218    3.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -6.6612    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -4.6223    4.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6560   -5.4827    5.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.3265    4.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4232    5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0081    6.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4298   -5.0025    7.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.4905    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -5.6690    7.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.3946    8.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562   -2.8077    8.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.3026    8.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9980   -1.3865    9.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.9088    8.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1809   -3.4308    9.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8216    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.0610    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.4520    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.6510    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.1592    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.5498   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.9540    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.3675    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.0965    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.7634   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.1679   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.1572   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.3073   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.9676   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.3489   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5490   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.8352   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    4.1687   -4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.9154   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    4.7154   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.2437   -6.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    4.4009   -7.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    6.5011   -8.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.6756   -6.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    1.5087   -6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.4509   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.0186   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.0788   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.8747   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.8529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5016    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.2386   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.8779   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.9710   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0627   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.7149    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.4264    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6188    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.6872    4.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.3977    5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -5.2673    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.4977    7.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.0967    6.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -6.1316    8.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.4458    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -5.3644    7.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8204    9.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9930    8.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.7245    7.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.7389    9.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.1173    7.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3957    9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 40 39  1  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  1  0  0  0  0
  4  5  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  4  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 33  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16 28  1  0  0  0  0
 33 32  1  0  0  0  0
 30 31  1  1  0  0  0
  6  7  1  0  0  0  0
 11 12  1  1  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 18  1  0  0  0  0
 18 16  1  0  0  0  0
 30 13  1  0  0  0  0
 13 62  1  6  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 13 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  2  0  0  0  0
 30 32  1  0  0  0  0
 28 29  1  1  0  0  0
 30  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 28  1  0  0  0  0
 16 17  1  1  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 38  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 42 43  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  1  0  0  0  0
 49101  1  0  0  0  0
 45 97  1  0  0  0  0
 44 96  1  1  0  0  0
 40 91  1  6  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 42 92  1  6  0  0  0
 48100  1  6  0  0  0
 46 98  1  6  0  0  0
 47 99  1  0  0  0  0
 38 90  1  1  0  0  0
  4 54  1  6  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  6  0  0  0
 34 86  1  6  0  0  0
 35 87  1  0  0  0  0
 36 88  1  6  0  0  0
 37 89  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  6 55  1  6  0  0  0
  7 56  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 12 61  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 18 70  1  6  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 25 73  1  0  0  0  0
 29 78  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -2.4748   -3.4848    3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.6561    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -4.4223    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.5497    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -3.2941    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.7683    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383   -1.6991    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4868   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.5226   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.0073   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.5931   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    2.7609   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5468   -2.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657    1.1004   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.4712   -4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.5332   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    3.9057   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.5183   -6.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2070    3.8169   -6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    4.6865   -7.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    5.8311   -8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    6.2437   -7.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    7.2995   -8.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    5.4007   -7.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    4.2080   -6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3371   -6.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.0399   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.0916   -3.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3525    3.1849   -3.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0543   -0.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182    0.9417    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.2941   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -2.2274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -5.3218    3.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -6.6612    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -4.6223    4.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6560   -5.4827    5.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.3265    4.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4232    5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0081    6.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4298   -5.0025    7.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.4905    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -5.6690    7.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.3946    8.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562   -2.8077    8.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.3026    8.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9980   -1.3865    9.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.9088    8.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1809   -3.4308    9.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8216    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.0610    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.4520    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.6510    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.1592    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.5498   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.9540    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.3675    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.0965    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.7634   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.1679   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.1572   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.3073   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.9676   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.3489   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5490   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.8352   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    4.1687   -4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.9154   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    4.7154   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.2437   -6.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    4.4009   -7.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    6.5011   -8.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.6756   -6.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    1.5087   -6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.4509   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.0186   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.0788   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.8747   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.8529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5016    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.2386   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.8779   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.9710   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0627   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.7149    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.4264    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6188    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.6872    4.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.3977    5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -5.2673    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.4977    7.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.0967    6.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -6.1316    8.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.4458    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -5.3644    7.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8204    9.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9930    8.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.7245    7.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.7389    9.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.1173    7.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3957    9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 40 39  1  0
 46 47  1  0
 44 46  1  0
 46 48  1  0
  4  5  1  0
 34 35  1  0
 36 37  1  0
 38 36  1  0
 36 34  1  0
 34  4  1  0
 16 15  1  0
 15 14  1  0
 33  6  1  0
  6  5  1  0
 16 28  1  0
 33 32  1  0
 30 31  1  1
  6  7  1  0
 11 12  1  1
 28 27  1  0
 27 26  1  0
 26 18  1  0
 18 16  1  0
 30 13  1  0
 13 62  1  6
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 24  1  0
 13 11  1  0
 24 25  1  0
 25 19  2  0
 18 19  1  0
  7  8  2  0
 22 23  2  0
 30 32  1  0
 28 29  1  1
 30  8  1  0
 13 14  1  0
 11 28  1  0
 16 17  1  1
  4  3  1  0
  3  2  1  0
  2 38  1  0
 44 45  1  0
 48 49  1  0
 42 43  1  0
  2  1  1  0
 38 39  1  0
 49101  1  0
 45 97  1  0
 44 96  1  1
 40 91  1  6
 43 93  1  0
 43 94  1  0
 43 95  1  0
 42 92  1  6
 48100  1  6
 46 98  1  6
 47 99  1  0
 38 90  1  1
  4 54  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  6
 37 89  1  0
 33 84  1  0
 33 85  1  0
  6 55  1  6
  7 56  1  0
 32 82  1  0
 32 83  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  0
 14 64  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 12 61  1  0
 27 76  1  0
 27 77  1  0
 26 74  1  0
 26 75  1  0
 18 70  1  6
 20 71  1  0
 21 72  1  0
 25 73  1  0
 29 78  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
M  END


  Mrv1652306192119443D          

101107  0  0  0  0            999 V2000
   -2.4748   -3.4848    3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.6561    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -4.4223    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.5497    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -3.2941    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.7683    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383   -1.6991    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4868   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.5226   -0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4200    1.0073   -1.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.5931   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    2.7609   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5468   -2.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657    1.1004   -3.0844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0244    1.4712   -4.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1497    2.5332   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    3.9057   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.5183   -6.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2070    3.8169   -6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    4.6865   -7.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    5.8311   -8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    6.2437   -7.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    7.2995   -8.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    5.4007   -7.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    4.2080   -6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3371   -6.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0807    1.0399   -4.8220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4203    2.0916   -3.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3525    3.1849   -3.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0543   -0.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182    0.9417    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.2941   -1.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2125   -2.2274    0.0884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3495   -5.3218    3.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -6.6612    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -4.6223    4.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6560   -5.4827    5.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.3265    4.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4232    5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0081    6.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4298   -5.0025    7.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.4905    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -5.6690    7.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.3946    8.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562   -2.8077    8.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.3026    8.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9980   -1.3865    9.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.9088    8.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1809   -3.4308    9.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8216    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.0610    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.4520    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.6510    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.1592    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.5498   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.9540    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.3675    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.0965    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.7634   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.1679   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.1572   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.3073   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.9676   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.3489   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5490   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.8352   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    4.1687   -4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.9154   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    4.7154   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.2437   -6.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    4.4009   -7.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    6.5011   -8.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.6756   -6.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    1.5087   -6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.4509   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.0186   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.0788   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.8747   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.8529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5016    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.2386   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.8779   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.9710   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0627   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.7149    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.4264    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6188    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.6872    4.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.3977    5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -5.2673    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.4977    7.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.0967    6.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -6.1316    8.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.4458    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -5.3644    7.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8204    9.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9930    8.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.7245    7.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.7389    9.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.1173    7.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3957    9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 40 39  1  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  1  0  0  0  0
  4  5  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  4  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 33  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16 28  1  0  0  0  0
 33 32  1  0  0  0  0
 30 31  1  1  0  0  0
  6  7  1  0  0  0  0
 11 12  1  1  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 18  1  0  0  0  0
 18 16  1  0  0  0  0
 30 13  1  0  0  0  0
 13 62  1  6  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 13 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  2  0  0  0  0
 30 32  1  0  0  0  0
 28 29  1  1  0  0  0
 30  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 28  1  0  0  0  0
 16 17  1  1  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 38  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 42 43  1  0  0  0  0
  2  1  1  0  0  0  0
 38 39  1  0  0  0  0
 49101  1  0  0  0  0
 45 97  1  0  0  0  0
 44 96  1  1  0  0  0
 40 91  1  6  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 42 92  1  6  0  0  0
 48100  1  6  0  0  0
 46 98  1  6  0  0  0
 47 99  1  0  0  0  0
 38 90  1  1  0  0  0
  4 54  1  6  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  6  0  0  0
 34 86  1  6  0  0  0
 35 87  1  0  0  0  0
 36 88  1  6  0  0  0
 37 89  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  6 55  1  6  0  0  0
  7 56  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 12 61  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 18 70  1  6  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 25 73  1  0  0  0  0
 29 78  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5(O[H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O13/c1-17-25(38)26(39)28(41)32(46-17)49-30-18(2)47-31(29(42)27(30)40)48-21-8-11-33(3)20(15-21)7-13-35(43)23(33)10-12-34(4)22(9-14-36(34,35)44)19-5-6-24(37)45-16-19/h5-6,15-18,21-23,25-32,38-44H,7-14H2,1-4H3/t17-,18-,21-,22+,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+/m0/s1

> <INCHI_KEY>
UZPUJZIMEFTBBX-WCCUYYINSA-N

> <FORMULA>
C36H52O13

> <MOLECULAR_WEIGHT>
692.799

> <EXACT_MASS>
692.340791734

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.3012313888702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1R,2R,5S,10S,11R,14S,15R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-10,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5758458193333313

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432820439273375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918427953760528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.474674626573149

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
172.298

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,2R,5S,10S,11R,14S,15R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-10,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -2.4748   -3.4848    3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.6561    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -4.4223    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.5497    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -3.2941    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.7683    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383   -1.6991    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4868   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.5226   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.0073   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.5931   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    2.7609   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5468   -2.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657    1.1004   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.4712   -4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.5332   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    3.9057   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.5183   -6.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2070    3.8169   -6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    4.6865   -7.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    5.8311   -8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    6.2437   -7.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    7.2995   -8.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    5.4007   -7.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    4.2080   -6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3371   -6.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.0399   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.0916   -3.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3525    3.1849   -3.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0543   -0.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182    0.9417    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.2941   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -2.2274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -5.3218    3.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -6.6612    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -4.6223    4.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6560   -5.4827    5.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.3265    4.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4232    5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0081    6.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4298   -5.0025    7.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.4905    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -5.6690    7.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.3946    8.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562   -2.8077    8.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.3026    8.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9980   -1.3865    9.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.9088    8.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1809   -3.4308    9.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8216    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.0610    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.4520    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.6510    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.1592    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.5498   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.9540    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.3675    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.0965    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.7634   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.1679   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.1572   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.3073   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.9676   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.3489   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5490   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.8352   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    4.1687   -4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.9154   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    4.7154   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.2437   -6.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    4.4009   -7.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    6.5011   -8.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.6756   -6.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    1.5087   -6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.4509   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.0186   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.0788   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.8747   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.8529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5016    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.2386   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.8779   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.9710   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0627   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.7149    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.4264    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6188    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.6872    4.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.3977    5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -5.2673    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.4977    7.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.0967    6.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -6.1316    8.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.4458    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -5.3644    7.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8204    9.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9930    8.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.7245    7.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.7389    9.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.1173    7.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3957    9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 40 39  1  0
 46 47  1  0
 44 46  1  0
 46 48  1  0
  4  5  1  0
 34 35  1  0
 36 37  1  0
 38 36  1  0
 36 34  1  0
 34  4  1  0
 16 15  1  0
 15 14  1  0
 33  6  1  0
  6  5  1  0
 16 28  1  0
 33 32  1  0
 30 31  1  1
  6  7  1  0
 11 12  1  1
 28 27  1  0
 27 26  1  0
 26 18  1  0
 18 16  1  0
 30 13  1  0
 13 62  1  6
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 24  1  0
 13 11  1  0
 24 25  1  0
 25 19  2  0
 18 19  1  0
  7  8  2  0
 22 23  2  0
 30 32  1  0
 28 29  1  1
 30  8  1  0
 13 14  1  0
 11 28  1  0
 16 17  1  1
  4  3  1  0
  3  2  1  0
  2 38  1  0
 44 45  1  0
 48 49  1  0
 42 43  1  0
  2  1  1  0
 38 39  1  0
 49101  1  0
 45 97  1  0
 44 96  1  1
 40 91  1  6
 43 93  1  0
 43 94  1  0
 43 95  1  0
 42 92  1  6
 48100  1  6
 46 98  1  6
 47 99  1  0
 38 90  1  1
  4 54  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  6
 37 89  1  0
 33 84  1  0
 33 85  1  0
  6 55  1  6
  7 56  1  0
 32 82  1  0
 32 83  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  0
 14 64  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 12 61  1  0
 27 76  1  0
 27 77  1  0
 26 74  1  0
 26 75  1  0
 18 70  1  6
 20 71  1  0
 21 72  1  0
 25 73  1  0
 29 78  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.475  -3.485   3.455  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.962  -3.656   3.347  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.716  -4.422   2.159  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.678  -4.550   1.862  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.318  -3.294   1.676  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.193  -2.768   0.353  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.238  -1.699   0.225  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.045  -0.487  -0.330  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.165   0.523  -0.368  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.420   1.007  -1.793  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.147   1.593  -2.446  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.758   2.761  -1.694  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.993   0.547  -2.390  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.266   1.100  -3.084  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.024   1.471  -4.540  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.150   2.533  -4.705  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.573   3.906  -4.298  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.639   2.518  -6.199  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.207   3.817  -6.765  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.297   4.686  -7.481  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.724   5.831  -8.025  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.134   6.244  -7.920  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.508   7.300  -8.419  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.980   5.401  -7.254  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.488   4.208  -6.700  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.631   1.337  -6.255  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.081   1.040  -4.822  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.420   2.092  -3.909  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.353   3.185  -3.820  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.713  -0.054  -0.956  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.018   0.942   0.001  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.228  -1.294  -1.120  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.213  -2.227   0.088  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.349  -5.322   3.007  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.814  -6.661   3.108  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.129  -4.622   4.356  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.656  -5.483   5.382  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.367  -4.327   4.606  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.572  -3.423   5.709  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.432  -4.008   7.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.430  -5.003   7.269  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.770  -4.490   7.271  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.705  -5.669   7.523  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.954  -3.395   8.328  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.256  -2.808   8.240  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.896  -2.303   8.142  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.998  -1.387   9.248  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.492  -2.909   8.082  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.181  -3.431   9.392  0.00  0.00           O+0
HETATM   50  H   UNK     0      -2.748  -2.822   4.281  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.877  -3.061   2.529  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.969  -4.452   3.599  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.538  -2.651   3.228  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.753  -5.159   0.953  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.444  -3.550  -0.376  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.215  -1.954   0.633  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.919   1.367   0.285  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.096   0.097   0.027  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.214   1.763  -1.757  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.804   0.168  -2.386  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.562   3.157  -1.312  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.326  -0.307  -2.999  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.662   1.968  -2.547  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.062   0.349  -3.089  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.279   0.549  -5.077  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.900   1.835  -5.006  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.282   4.169  -4.932  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.212   3.915  -3.266  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.303   4.715  -4.384  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.794   2.244  -6.849  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.253   4.401  -7.569  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.065   6.501  -8.561  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.293   3.676  -6.211  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.487   1.509  -6.917  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.122   0.451  -6.657  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.777   0.019  -4.573  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.175   1.079  -4.760  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.914   3.875  -3.289  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.598   1.853   0.165  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.137   0.502   0.993  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.967   1.239  -0.373  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.067  -1.878  -2.002  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.261  -0.971  -1.295  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.899  -3.063  -0.096  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.603  -1.715   0.975  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.425  -5.426   2.827  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.120  -6.619   2.820  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.699  -3.687   4.405  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.471  -6.398   5.083  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.897  -5.267   4.803  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.538  -4.498   7.103  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.009  -4.097   6.277  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.498  -6.132   8.494  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.550  -6.446   6.766  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.756  -5.364   7.496  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.866  -3.820   9.335  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.209  -1.993   8.781  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.110  -1.724   7.236  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.392  -1.739   9.934  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.236  -2.117   7.875  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.335  -4.396   9.362  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3   38    1   53                                             
CONECT    3    4    2                                                       
CONECT    4    5   34    3   54                                             
CONECT    5    4    6                                                       
CONECT    6   33    5    7   55                                             
CONECT    7    6    8   56                                                  
CONECT    8    9    7   30                                                  
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   12   10   13   28                                             
CONECT   12   11   61                                                       
CONECT   13   30   62   11   14                                             
CONECT   14   15   13   63   64                                             
CONECT   15   16   14   65   66                                             
CONECT   16   15   28   18   17                                             
CONECT   17   16   67   68   69                                             
CONECT   18   26   16   19   70                                             
CONECT   19   20   25   18                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   22   72                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   73                                                  
CONECT   26   27   18   74   75                                             
CONECT   27   28   26   76   77                                             
CONECT   28   16   27   29   11                                             
CONECT   29   28   78                                                       
CONECT   30   31   13   32    8                                             
CONECT   31   30   79   80   81                                             
CONECT   32   33   30   82   83                                             
CONECT   33    6   32   84   85                                             
CONECT   34   35   36    4   86                                             
CONECT   35   34   87                                                       
CONECT   36   37   38   34   88                                             
CONECT   37   36   89                                                       
CONECT   38   36    2   39   90                                             
CONECT   39   40   38                                                       
CONECT   40   48   41   39   91                                             
CONECT   41   40   42                                                       
CONECT   42   41   44   43   92                                             
CONECT   43   42   93   94   95                                             
CONECT   44   42   46   45   96                                             
CONECT   45   44   97                                                       
CONECT   46   47   44   48   98                                             
CONECT   47   46   99                                                       
CONECT   48   40   46   49  100                                             
CONECT   49   48  101                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -2.4748   -3.4848    3.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.6561    3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -4.4223    2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -4.5497    1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -3.2941    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.7683    0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2383   -1.6991    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.4868   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.5226   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.0073   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    1.5931   -2.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    2.7609   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5468   -2.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2657    1.1004   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.4712   -4.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.5332   -4.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5726    3.9057   -4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.5183   -6.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2070    3.8169   -6.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    4.6865   -7.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    5.8311   -8.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    6.2437   -7.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    7.2995   -8.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    5.4007   -7.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    4.2080   -6.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.3371   -6.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    1.0399   -4.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.0916   -3.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3525    3.1849   -3.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.0543   -0.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182    0.9417    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.2941   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -2.2274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -5.3218    3.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8137   -6.6612    3.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -4.6223    4.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6560   -5.4827    5.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -4.3265    4.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5718   -3.4232    5.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0081    6.9995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4298   -5.0025    7.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.4905    7.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -5.6690    7.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -3.3946    8.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2562   -2.8077    8.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.3026    8.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9980   -1.3865    9.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -2.9088    8.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1809   -3.4308    9.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8216    4.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.0610    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.4520    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.6510    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -5.1592    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.5498   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.9540    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.3675    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.0965    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.7634   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.1679   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    3.1572   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -0.3073   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.9676   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.3489   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.5490   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.8352   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    4.1687   -4.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.9154   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    4.7154   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.2437   -6.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    4.4009   -7.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    6.5011   -8.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    3.6756   -6.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    1.5087   -6.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.4509   -6.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.0186   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.0788   -4.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    3.8747   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.8529    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.5016    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    1.2386   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.8779   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.9710   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.0627   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -1.7149    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -5.4264    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -6.6188    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.6872    4.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -6.3977    5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -5.2673    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.4977    7.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.0967    6.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -6.1316    8.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -6.4458    6.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -5.3644    7.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -3.8204    9.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -1.9930    8.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.7245    7.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.7389    9.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.1173    7.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3957    9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 40  1  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 40 39  1  0
 46 47  1  0
 44 46  1  0
 46 48  1  0
  4  5  1  0
 34 35  1  0
 36 37  1  0
 38 36  1  0
 36 34  1  0
 34  4  1  0
 16 15  1  0
 15 14  1  0
 33  6  1  0
  6  5  1  0
 16 28  1  0
 33 32  1  0
 30 31  1  1
  6  7  1  0
 11 12  1  1
 28 27  1  0
 27 26  1  0
 26 18  1  0
 18 16  1  0
 30 13  1  0
 13 62  1  6
 19 20  1  0
  8  9  1  0
 20 21  2  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 24  1  0
 13 11  1  0
 24 25  1  0
 25 19  2  0
 18 19  1  0
  7  8  2  0
 22 23  2  0
 30 32  1  0
 28 29  1  1
 30  8  1  0
 13 14  1  0
 11 28  1  0
 16 17  1  1
  4  3  1  0
  3  2  1  0
  2 38  1  0
 44 45  1  0
 48 49  1  0
 42 43  1  0
  2  1  1  0
 38 39  1  0
 49101  1  0
 45 97  1  0
 44 96  1  1
 40 91  1  6
 43 93  1  0
 43 94  1  0
 43 95  1  0
 42 92  1  6
 48100  1  6
 46 98  1  6
 47 99  1  0
 38 90  1  1
  4 54  1  6
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  6
 34 86  1  6
 35 87  1  0
 36 88  1  6
 37 89  1  0
 33 84  1  0
 33 85  1  0
  6 55  1  6
  7 56  1  0
 32 82  1  0
 32 83  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 15 65  1  0
 15 66  1  0
 14 63  1  0
 14 64  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 12 61  1  0
 27 76  1  0
 27 77  1  0
 26 74  1  0
 26 75  1  0
 18 70  1  6
 20 71  1  0
 21 72  1  0
 25 73  1  0
 29 78  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-(4-O-a-L-Rhamnopyranosyl-a-L-rhamnopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide	Generator
3Β-(4-O-α-L-rhamnopyranosyl-α-L-rhamnopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide	Generator

Chemical Formula

C₃₆H₅₂O₁₃

Average Mass

692.7990 Da

Monoisotopic Mass

692.34079 Da

IUPAC Name

5-[(1R,2R,5S,10S,11R,14S,15R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-10,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5(O[H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H52O13/c1-17-25(38)26(39)28(41)32(46-17)49-30-18(2)47-31(29(42)27(30)40)48-21-8-11-33(3)20(15-21)7-13-35(43)23(33)10-12-34(4)22(9-14-36(34,35)44)19-5-6-24(37)45-16-19/h5-6,15-18,21-23,25-32,38-44H,7-14H2,1-4H3/t17-,18-,21-,22+,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+/m0/s1

InChI Key

UZPUJZIMEFTBBX-WCCUYYINSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Drimia maritima	JEOL database	IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Lactone
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.44	ALOGPS
logP	0.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	172.3 m³·mol⁻¹	ChemAxon
Polarizability	73.3 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8875181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

IIzuka, M., et al. (2001). IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001). Chem. Pharm. Bull..

Showing NP-Card for Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside (NP0025665)

MOL for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

3D MOL for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

3D SDF for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

3D-SDF for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

PDB for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

3D PDB for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

SMILES for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

INCHI for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

Structure for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)

3D Structure for NP0025665 (Scillarenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranoside)