NP-MRD: Showing NP-Card for Dyvariabilin E (NP0025485)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:36:00 UTC

Updated at

2021-06-29 23:50:29 UTC

NP-MRD ID

NP0025485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dyvariabilin E

Provided By

JEOL Database JEOL Logo

Description

Dyvariabilin E is found in Dysoxylum variabile. It was first documented in 2001 (PMID: 11429992). Based on a literature review very few articles have been published on Dyvariabilin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 82 86  0  0  0  0            999 V2000
   -1.3250   -0.6139   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.4253   -1.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6692   -2.6445   -2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0075   -2.3032   -3.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5523   -3.5231   -3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7358   -2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2195   -1.2832   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2800   -2.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8819    0.7585   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    0.2264   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8946   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827   -2.6901    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3825    1.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8649   -1.6952    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964   -2.8439    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.8225    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0790    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3096    3.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3913    0.9639    3.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    1.6887    4.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6869    2.2613    5.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.8157    4.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    2.8649    3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.9581    4.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    2.6147    2.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9178    3.8371    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.0254    1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8019    0.7140    1.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -0.4197    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.3460    1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5963    0.1796   -0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3053   -0.2372   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998   -0.8356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3249    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3519   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1552   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3891   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.7880   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2063   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -3.3528   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.6536   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.3028   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -2.3487   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.5980   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.3751   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1469   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7284   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.9433   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.5834   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.5774   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7644   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.4115    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7224    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.2984    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4924   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -3.5936   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.3870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.9277    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0414    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.9962    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.6796    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9347    5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.8404    6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.4687    6.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4044    5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.4223    3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.0247    5.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.9625    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    4.4480    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.7761    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.8701    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.3836    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.2097    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.5589    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.2223    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5488   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.1203   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.6450   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.9504   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0404    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9593   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9856    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
 16 14  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 33 14  1  0  0  0  0
 25 27  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
  6  8  1  0  0  0  0
 23 24  2  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  1  0  0  0
  8  9  1  6  0  0  0
 28 29  1  1  0  0  0
 25 23  1  0  0  0  0
 14 15  1  6  0  0  0
 28 30  1  0  0  0  0
 20 22  1  0  0  0  0
 19 18  1  0  0  0  0
 33 34  1  1  0  0  0
 11  2  1  0  0  0  0
 18 17  1  0  0  0  0
  8 10  1  0  0  0  0
 17 16  2  0  0  0  0
  4  5  1  0  0  0  0
 30 16  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  6  0  0  0
  6 43  1  1  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 25 68  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 19 61  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 58  1  0  0  0  0
 30 75  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 50  1  6  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  5 42  1  0  0  0  0
 26 69  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -1.3250   -0.6139   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.4253   -1.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6692   -2.6445   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.3032   -3.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5523   -3.5231   -3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7358   -2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2195   -1.2832   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2800   -2.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8819    0.7585   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    0.2264   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8946   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827   -2.6901    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3825    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.6952    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964   -2.8439    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.8225    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0790    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3096    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.9639    3.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    1.6887    4.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6869    2.2613    5.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.8157    4.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    2.8649    3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.9581    4.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    2.6147    2.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9178    3.8371    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.0254    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.7140    1.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -0.4197    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.3460    1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5963    0.1796   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.2372   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3249    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3519   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1552   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3891   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.7880   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2063   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -3.3528   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.6536   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.3028   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -2.3487   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.5980   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.3751   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1469   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7284   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.9433   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.5834   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.5774   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7644   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.4115    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7224    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.2984    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4924   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -3.5936   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.3870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.9277    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0414    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.9962    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.6796    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9347    5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.8404    6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.4687    6.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4044    5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.4223    3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.0247    5.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.9625    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    4.4480    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.7761    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.8701    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.3836    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.2097    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.5589    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.2223    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5488   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.1203   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.6450   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.9504   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0404    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9593   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9856    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
  2  3  1  0
 30 31  1  0
 16 14  1  0
 33 32  1  0
 32 31  1  0
 33 14  1  0
 25 27  1  0
 23 20  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  0
 11 33  1  0
  6  8  1  0
 23 24  2  0
  2  1  1  0
 20 21  1  1
  8  9  1  6
 28 29  1  1
 25 23  1  0
 14 15  1  6
 28 30  1  0
 20 22  1  0
 19 18  1  0
 33 34  1  1
 11  2  1  0
 18 17  1  0
  8 10  1  0
 17 16  2  0
  4  5  1  0
 30 16  1  0
  6  7  1  0
  8  7  1  0
  3  4  1  0
 25 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  4 41  1  6
  6 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 25 68  1  1
 27 70  1  0
 27 71  1  0
 19 61  1  6
 18 59  1  0
 18 60  1  0
 17 58  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 50  1  6
 21 62  1  0
 21 63  1  0
 21 64  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
 26 69  1  0
M  END


  Mrv1652306192119363D          

 82 86  0  0  0  0            999 V2000
   -1.3250   -0.6139   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.4253   -1.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6692   -2.6445   -2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0075   -2.3032   -3.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5523   -3.5231   -3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7358   -2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2195   -1.2832   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2800   -2.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8819    0.7585   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    0.2264   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8946   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827   -2.6901    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3825    1.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8649   -1.6952    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964   -2.8439    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.8225    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0790    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3096    3.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3913    0.9639    3.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    1.6887    4.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6869    2.2613    5.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.8157    4.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    2.8649    3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.9581    4.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    2.6147    2.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9178    3.8371    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.0254    1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8019    0.7140    1.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -0.4197    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.3460    1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5963    0.1796   -0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3053   -0.2372   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998   -0.8356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3249    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3519   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1552   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3891   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.7880   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2063   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -3.3528   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.6536   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.3028   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -2.3487   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.5980   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.3751   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1469   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7284   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.9433   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.5834   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.5774   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7644   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.4115    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7224    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.2984    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4924   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -3.5936   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.3870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.9277    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0414    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.9962    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.6796    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9347    5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.8404    6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.4687    6.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4044    5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.4223    3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.0247    5.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.9625    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    4.4480    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.7761    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.8701    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.3836    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.2097    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.5589    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.2223    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5488   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.1203   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.6450   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.9504   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0404    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9593   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9856    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
 16 14  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 33 14  1  0  0  0  0
 25 27  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 28 27  1  0  0  0  0
 28 19  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
  6  8  1  0  0  0  0
 23 24  2  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  1  0  0  0
  8  9  1  6  0  0  0
 28 29  1  1  0  0  0
 25 23  1  0  0  0  0
 14 15  1  6  0  0  0
 28 30  1  0  0  0  0
 20 22  1  0  0  0  0
 19 18  1  0  0  0  0
 33 34  1  1  0  0  0
 11  2  1  0  0  0  0
 18 17  1  0  0  0  0
  8 10  1  0  0  0  0
 17 16  2  0  0  0  0
  4  5  1  0  0  0  0
 30 16  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  6  0  0  0
  6 43  1  1  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 25 68  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 19 61  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 58  1  0  0  0  0
 30 75  1  6  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 50  1  6  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  5 42  1  0  0  0  0
 26 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)[C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17(15-21(31)25-27(4,5)34-25)18-11-13-30(8)20-9-10-23-26(2,3)24(33)22(32)16-28(23,6)19(20)12-14-29(18,30)7/h9,17-19,21-23,25,31-32H,10-16H2,1-8H3/t17-,18-,19-,21+,22+,23-,25-,28+,29-,30+/m0/s1

> <INCHI_KEY>
RWIDOJDSFVJSPH-DTBGFDGESA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.03645906630045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.389153285333332

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.173792649385728

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.299559843487923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1930339308549787

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
135.68019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -1.3250   -0.6139   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.4253   -1.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6692   -2.6445   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.3032   -3.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5523   -3.5231   -3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7358   -2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2195   -1.2832   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2800   -2.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8819    0.7585   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    0.2264   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8946   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827   -2.6901    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3825    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.6952    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964   -2.8439    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.8225    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0790    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3096    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.9639    3.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    1.6887    4.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6869    2.2613    5.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.8157    4.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    2.8649    3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.9581    4.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    2.6147    2.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9178    3.8371    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.0254    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.7140    1.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -0.4197    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.3460    1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5963    0.1796   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.2372   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3249    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3519   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1552   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3891   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.7880   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2063   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -3.3528   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.6536   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.3028   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -2.3487   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.5980   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.3751   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1469   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7284   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.9433   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.5834   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.5774   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7644   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.4115    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7224    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.2984    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4924   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -3.5936   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.3870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.9277    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0414    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.9962    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.6796    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9347    5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.8404    6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.4687    6.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4044    5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.4223    3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.0247    5.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.9625    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    4.4480    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.7761    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.8701    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.3836    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.2097    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.5589    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.2223    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5488   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.1203   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.6450   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.9504   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0404    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9593   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9856    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
  2  3  1  0
 30 31  1  0
 16 14  1  0
 33 32  1  0
 32 31  1  0
 33 14  1  0
 25 27  1  0
 23 20  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  0
 11 33  1  0
  6  8  1  0
 23 24  2  0
  2  1  1  0
 20 21  1  1
  8  9  1  6
 28 29  1  1
 25 23  1  0
 14 15  1  6
 28 30  1  0
 20 22  1  0
 19 18  1  0
 33 34  1  1
 11  2  1  0
 18 17  1  0
  8 10  1  0
 17 16  2  0
  4  5  1  0
 30 16  1  0
  6  7  1  0
  8  7  1  0
  3  4  1  0
 25 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  4 41  1  6
  6 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 25 68  1  1
 27 70  1  0
 27 71  1  0
 19 61  1  6
 18 59  1  0
 18 60  1  0
 17 58  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 50  1  6
 21 62  1  0
 21 63  1  0
 21 64  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
 26 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      -1.325  -0.614  -3.159  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.871  -1.425  -1.979  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669  -2.644  -2.514  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.008  -2.303  -3.186  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.552  -3.523  -3.698  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.997  -1.736  -2.213  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.220  -1.283  -2.828  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.439  -0.280  -2.162  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.882   0.759  -3.084  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.056   0.226  -0.894  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.733  -1.895  -1.022  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.283  -2.690   0.202  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.371  -2.382   1.404  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.865  -1.695   0.792  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.796  -2.844   0.288  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.723  -0.823   1.701  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.877  -1.079   3.014  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.782  -0.310   3.932  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.391   0.964   3.302  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.428   1.689   4.230  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.687   2.261   5.465  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.574   0.816   4.766  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.057   2.865   3.472  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.283   3.958   4.001  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.515   2.615   2.039  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.918   3.837   1.424  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.381   2.025   1.216  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.802   0.714   1.800  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.839  -0.420   1.621  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.460   0.346   1.037  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.596   0.180  -0.495  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.305  -0.237  -1.239  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.200  -0.836  -0.343  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.694   0.325   0.202  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.935   0.352  -2.834  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.525  -1.155  -3.675  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.100  -0.389  -3.896  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.560  -0.788  -1.413  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.045  -3.206  -3.223  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.880  -3.353  -1.704  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.852  -1.654  -4.050  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.452  -3.303  -4.004  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.099  -2.349  -1.325  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.579   1.598  -3.181  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.701   0.375  -4.093  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.938   1.147  -2.689  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.301   0.728  -0.282  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.854   0.943  -1.114  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.489  -0.583  -0.298  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.106  -2.577  -1.611  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.276  -3.764  -0.016  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.314  -2.412   0.447  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.893  -1.722   2.107  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.128  -3.298   1.955  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.634  -2.492  -0.317  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.268  -3.594  -0.308  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.229  -3.387   1.139  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.369  -1.928   3.466  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.202  -0.041   4.822  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.570  -0.996   4.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.554   1.680   3.235  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.876   2.935   5.165  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.362   2.840   6.107  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.260   1.469   6.087  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.231   1.404   5.419  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.217   0.422   3.980  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.206  -0.025   5.363  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.392   1.962   2.063  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.142   4.448   2.156  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.583   2.776   1.131  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.742   1.870   0.192  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.483  -1.384   1.995  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.783  -0.210   2.122  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.096  -0.559   0.566  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.810   1.222   1.163  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.377  -0.549  -0.732  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.942   1.120  -0.940  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.930   0.645  -1.770  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.584  -0.950  -2.025  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.582  -0.040   0.728  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.056   0.959  -0.614  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.179   0.986   0.899  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   11   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    6    5    3   41                                             
CONECT    5    4   42                                                       
CONECT    6    4    8    7   43                                             
CONECT    7    6    8                                                       
CONECT    8    6    9   10    7                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   47   48   49                                             
CONECT   11   12   33    2   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   16   33   13   15                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   17   30                                                  
CONECT   17   18   16   58                                                  
CONECT   18   19   17   59   60                                             
CONECT   19   20   28   18   61                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   62   63   64                                             
CONECT   22   20   65   66   67                                             
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   27   23   26   68                                             
CONECT   26   25   69                                                       
CONECT   27   25   28   70   71                                             
CONECT   28   27   19   29   30                                             
CONECT   29   28   72   73   74                                             
CONECT   30   31   28   16   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   33   31   78   79                                             
CONECT   33   32   14   11   34                                             
CONECT   34   33   80   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   -1.3250   -0.6139   -3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -1.4253   -1.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6692   -2.6445   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.3032   -3.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5523   -3.5231   -3.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7358   -2.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2195   -1.2832   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2800   -2.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8819    0.7585   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561    0.2264   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.8946   -1.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827   -2.6901    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3825    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.6952    0.7916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964   -2.8439    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.8225    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.0790    3.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3096    3.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.9639    3.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    1.6887    4.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6869    2.2613    5.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    0.8157    4.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574    2.8649    3.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.9581    4.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    2.6147    2.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9178    3.8371    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    2.0254    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    0.7140    1.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   -0.4197    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.3460    1.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5963    0.1796   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.2372   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.8356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6941    0.3249    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3519   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.1552   -3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3891   -3.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -0.7880   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2063   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -3.3528   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.6536   -4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -3.3028   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -2.3487   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.5980   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.3751   -4.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.1469   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    0.7284   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    0.9433   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.5834   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -2.5774   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7644   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -2.4115    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.7224    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.2984    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.4924   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -3.5936   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.3870    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -1.9277    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0414    4.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.9962    4.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.6796    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.9347    5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.8404    6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.4687    6.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4044    5.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    0.4223    3.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -0.0247    5.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.9625    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    4.4480    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.7761    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.8701    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.3836    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.2097    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -0.5589    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    1.2223    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.5488   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.1203   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.6450   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.9504   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0404    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.9593   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9856    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0
  2  3  1  0
 30 31  1  0
 16 14  1  0
 33 32  1  0
 32 31  1  0
 33 14  1  0
 25 27  1  0
 23 20  1  0
 20 19  1  0
 28 27  1  0
 28 19  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  0
 11 33  1  0
  6  8  1  0
 23 24  2  0
  2  1  1  0
 20 21  1  1
  8  9  1  6
 28 29  1  1
 25 23  1  0
 14 15  1  6
 28 30  1  0
 20 22  1  0
 19 18  1  0
 33 34  1  1
 11  2  1  0
 18 17  1  0
  8 10  1  0
 17 16  2  0
  4  5  1  0
 30 16  1  0
  6  7  1  0
  8  7  1  0
  3  4  1  0
 25 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  4 41  1  6
  6 43  1  1
  9 44  1  0
  9 45  1  0
  9 46  1  0
 25 68  1  1
 27 70  1  0
 27 71  1  0
 19 61  1  6
 18 59  1  0
 18 60  1  0
 17 58  1  0
 30 75  1  6
 32 78  1  0
 32 79  1  0
 31 76  1  0
 31 77  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 50  1  6
 21 62  1  0
 21 63  1  0
 21 64  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
  5 42  1  0
 26 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(1R,2R,4R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

Traditional Name

(1R,2R,4R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)[C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O4/c1-17(15-21(31)25-27(4,5)34-25)18-11-13-30(8)20-9-10-23-26(2,3)24(33)22(32)16-28(23,6)19(20)12-14-29(18,30)7/h9,17-19,21-23,25,31-32H,10-16H2,1-8H3/t17-,18-,19-,21+,22+,23-,25-,28+,29-,30+/m0/s1

InChI Key

RWIDOJDSFVJSPH-DTBGFDGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Dysoxylum variabile	JEOL database	Liu H., et al, J. Nat. Prod. 64, 159 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-5-alpha-steroid
Oxosteroid
Hydroxysteroid
2-hydroxysteroid
3-oxosteroid
3-oxo-delta-7-steroid
Steroid
Delta-7-steroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.76	ALOGPS
logP	5.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.68 m³·mol⁻¹	ChemAxon
Polarizability	56.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15507871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H, Heilmann J, Rali T, Sticher O: New tirucallane-type triterpenes from Dysoxylum variabile. J Nat Prod. 2001 Feb;64(2):159-63. doi: 10.1021/np0002841. [PubMed:11429992 ]
Liu H., et al. (2001). Liu H., et al, J. Nat. Prod. 64, 159 (2001). J. Nat. Prod..

Showing NP-Card for Dyvariabilin E (NP0025485)

MOL for NP0025485 (Dyvariabilin E)

3D MOL for NP0025485 (Dyvariabilin E)

3D SDF for NP0025485 (Dyvariabilin E)

3D-SDF for NP0025485 (Dyvariabilin E)

PDB for NP0025485 (Dyvariabilin E)

3D PDB for NP0025485 (Dyvariabilin E)

SMILES for NP0025485 (Dyvariabilin E)

INCHI for NP0025485 (Dyvariabilin E)

Structure for NP0025485 (Dyvariabilin E)

3D Structure for NP0025485 (Dyvariabilin E)