NP-MRD: Showing NP-Card for Bioxanthracene 7 (NP0003638)

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Record Information

Version

1.0

Created at

2020-12-09 00:49:54 UTC

Updated at

2021-07-15 16:46:58 UTC

NP-MRD ID

NP0003638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bioxanthracene 7

Provided By

NPAtlas

Description

Bioxanthracene 7 is found in Blackwellomyces pseudomilitaris, Cordyceps and Cordyceps pseudomilitaris BCC 1620. It was first documented in 2001 (PMID: 11269712). Based on a literature review very few articles have been published on (3S,4R)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4,10-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 76 81  0  0  0  0            999 V2000
    1.8110    1.4131    5.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.2532    4.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8061    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5222    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.0770    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -0.1926    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.0515    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1100    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.5502   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8357   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.7046   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4413   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.0023   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.3263   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.5848   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.8342   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8712   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.2664   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.4021    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3954    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.1783    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -2.2320    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.6739    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.9738    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -4.2542    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -5.3154    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9541    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6603   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    3.2408   -0.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0179    4.0307   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.0382   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1286    4.9698    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.6803   -0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    2.5956   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.1681    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.6125    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6394   -2.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0898   -1.9590   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.6164   -4.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6254   -1.0496   -5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.5630   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.1654   -2.8413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7093    2.0357    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3855    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.7491    6.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6574    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9903    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6333    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.5051    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.8612   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7811    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.9278    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -2.6111    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -3.1230    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4387    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -4.9872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6883    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -6.1562    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.1154    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.4165   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.4718   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.5427   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    4.7372    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.0287   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.9865   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.6120   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3429   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.8134    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1018   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.5377   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.3923   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.4969   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8466   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.1889   -5.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.2905   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.0117   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36  3  1  0  0  0  0
 35  8  1  0  0  0  0
 42 11  1  0  0  0  0
 28 14  1  0  0  0  0
 33 15  1  0  0  0  0
 28 19  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  4 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 10 50  1  0  0  0  0
 18 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  6  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  6  0  0  0
 38 70  1  0  0  0  0
 39 71  1  6  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8110    1.4131    5.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.2532    4.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8061    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5222    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.0770    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -0.1926    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.0515    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1100    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.5502   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8357   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.7046   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4413   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.0023   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.3263   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.5848   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.8342   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8712   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.2664   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.4021    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3954    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.1783    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -2.2320    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.6739    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.9738    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -4.2542    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -5.3154    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9541    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6603   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    3.2408   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.0307   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.0382   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1286    4.9698    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.6803   -0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    2.5956   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.1681    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.6125    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6394   -2.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0898   -1.9590   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.6164   -4.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6254   -1.0496   -5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.5630   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.1654   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    2.0357    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3855    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.7491    6.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6574    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9903    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6333    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.5051    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.8612   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7811    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9668   -3.1230    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4387    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -4.9872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6883    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -6.1562    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.1154    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.4165   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.4718   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.5427   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    4.7372    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.0287   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.9865   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.6120   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3429   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.8134    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1018   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.5377   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.3923   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.4969   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8466   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.1889   -5.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.2905   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.0117   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
 12 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 36  3  1  0
 35  8  1  0
 42 11  1  0
 28 14  1  0
 33 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  6
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  1
 34 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  6
 40 72  1  0
 40 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
M  END


  Mrv1652307012117103D          

 76 81  0  0  0  0            999 V2000
    1.8110    1.4131    5.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.2532    4.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8061    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5222    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.0770    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -0.1926    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.0515    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1100    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.5502   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8357   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.7046   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4413   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.0023   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.3263   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.5848   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.8342   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8712   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.2664   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.4021    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3954    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.1783    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -2.2320    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.6739    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.9738    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -4.2542    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -5.3154    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9541    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6603   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    3.2408   -0.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0179    4.0307   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.0382   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1286    4.9698    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.6803   -0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    2.5956   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.1681    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.6125    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6394   -2.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0898   -1.9590   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.6164   -4.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6254   -1.0496   -5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.5630   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.1654   -2.8413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7093    2.0357    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3855    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.7491    6.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6574    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9903    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6333    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.5051    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.8612   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7811    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.9278    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -2.6111    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -3.1230    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4387    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -4.9872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6883    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -6.1562    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.1154    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.4165   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.4718   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.5427   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    4.7372    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.0287   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.9865   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.6120   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3429   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.8134    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1018   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.5377   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.3923   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.4969   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8466   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.1889   -5.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.2905   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.0117   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36  3  1  0  0  0  0
 35  8  1  0  0  0  0
 42 11  1  0  0  0  0
 28 14  1  0  0  0  0
 33 15  1  0  0  0  0
 28 19  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  4 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 10 50  1  0  0  0  0
 18 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 31 62  1  6  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  6  0  0  0
 38 70  1  0  0  0  0
 39 71  1  6  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C3=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C13)C1=C3C(=C(O[H])C4=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C14)C([H])([H])O[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O10/c1-13-29(33)27-19(11-41-13)31(35)23-17(7-15(37-3)9-21(23)39-5)25(27)26-18-8-16(38-4)10-22(40-6)24(18)32(36)20-12-42-14(2)30(34)28(20)26/h7-10,13-14,29-30,33-36H,11-12H2,1-6H3/t13-,14-,29-,30+/m0/s1

> <INCHI_KEY>
AVAQRWVGWWNBIN-MZKQEYTJSA-N

> <FORMULA>
C32H34O10

> <MOLECULAR_WEIGHT>
578.614

> <EXACT_MASS>
578.215197295

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.78084172169325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-5-[(3S,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4,10-diol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.188097226

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.573957549938548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.89128642111367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.494870803662174

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
154.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-5-[(3S,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.8110    1.4131    5.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.2532    4.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8061    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5222    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.0770    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -0.1926    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.0515    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1100    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.5502   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8357   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.7046   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4413   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.0023   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.3263   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.5848   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.8342   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8712   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.2664   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.4021    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3954    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.1783    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -2.2320    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.6739    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.9738    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -4.2542    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -5.3154    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9541    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6603   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    3.2408   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.0307   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.0382   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1286    4.9698    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.6803   -0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    2.5956   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.1681    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.6125    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6394   -2.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0898   -1.9590   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.6164   -4.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6254   -1.0496   -5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.5630   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.1654   -2.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    2.0357    5.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.3855    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.7491    6.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6574    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9903    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6333    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.5051    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.8612   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7811    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.9278    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -2.6111    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -3.1230    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4387    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -4.9872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6883    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -6.1562    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.1154    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.4165   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.4718   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.5427   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    4.7372    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.0287   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.9865   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.6120   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3429   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.8134    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1018   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.5377   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.3923   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.4969   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8466   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.1889   -5.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.2905   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.0117   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
 12 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 36  3  1  0
 35  8  1  0
 42 11  1  0
 28 14  1  0
 33 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  6
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  1
 34 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  6
 40 72  1  0
 40 73  1  0
 40 74  1  0
 42 75  1  0
 42 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.811   1.413   5.358  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.988   1.253   4.219  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.595   0.806   3.053  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.939   0.522   2.978  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.571   0.077   1.837  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.930  -0.193   1.824  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.784  -0.052   2.918  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.853  -0.110   0.675  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.424  -0.550  -0.485  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.735  -0.836  -0.590  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.578  -0.705  -1.612  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.243  -0.441  -1.601  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.691   0.002  -0.420  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.728   0.326  -0.333  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.178   1.585  -0.575  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.514   1.834  -0.488  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.490   0.871  -0.159  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.793   1.266  -0.110  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.017  -0.402   0.085  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.893  -1.395   0.417  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.248  -1.178   0.514  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.117  -2.232   0.859  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.391  -2.674   0.666  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.063  -2.974   0.591  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.562  -4.254   0.841  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.429  -5.315   1.187  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.202  -1.954   0.255  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.641  -0.660  -0.004  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.944   3.241  -0.761  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.018   4.031  -0.038  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.810   4.038  -0.703  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.129   4.970   0.072  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.201   2.680  -0.915  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.287   2.596  -2.194  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.485   0.168   0.712  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.895   0.613   1.880  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.377  -0.639  -2.820  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.090  -1.959  -2.755  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.344  -0.616  -4.013  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.625  -1.050  -5.268  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.357  -1.563  -3.782  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.251  -1.165  -2.841  0.00  0.00           C+0
HETATM   43  H   UNK     0       2.709   2.036   5.153  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.216   0.386   5.586  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.239   1.749   6.242  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.536   0.657   3.872  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.103   0.990   3.026  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.722  -0.633   2.681  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.386  -0.505   3.851  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.551  -0.861  -0.119  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.583   0.781   0.088  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.183  -1.928   0.834  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.913  -2.611   1.896  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.967  -3.123   0.191  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.091  -3.439   0.924  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.185  -4.987   1.947  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.010  -5.688   0.329  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.873  -6.156   1.630  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.119  -2.115   0.175  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.971   3.417  -0.394  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.850   3.472  -1.849  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.987   4.543  -1.684  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.139   4.737   1.150  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.126   5.029  -0.391  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.340   5.987  -0.022  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.652   2.612  -0.187  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.029   3.343  -2.733  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.170   0.813   1.853  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.391   0.102  -2.950  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.711  -2.538  -2.885  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.762   0.392  -4.059  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.371  -1.497  -5.982  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.098  -1.847  -5.029  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.146  -0.189  -5.779  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.879  -0.291  -3.186  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.946  -2.012  -2.653  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   47   48   49                                             
CONECT    8    5    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   50                                                       
CONECT   11    9   12   42                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   51                                                       
CONECT   19   17   20   28                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   52   53   54                                             
CONECT   23   20   24   55                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   56   57   58                                             
CONECT   27   24   28   59                                                  
CONECT   28   27   14   19                                                  
CONECT   29   16   30   60   61                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   62                                             
CONECT   32   31   63   64   65                                             
CONECT   33   31   34   15   66                                             
CONECT   34   33   67                                                       
CONECT   35   13   36    8                                                  
CONECT   36   35    3   68                                                  
CONECT   37   12   38   39   69                                             
CONECT   38   37   70                                                       
CONECT   39   37   40   41   71                                             
CONECT   40   39   72   73   74                                             
CONECT   41   39   42                                                       
CONECT   42   41   11   75   76                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    1.8110    1.4131    5.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.2532    4.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.8061    3.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5222    2.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    0.0770    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -0.1926    1.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.0515    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -0.1100    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.5502   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8357   -0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -0.7046   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4413   -1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.0023   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.3263   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.5848   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    1.8342   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    0.8712   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    1.2664   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.4021    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -1.3954    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.1783    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171   -2.2320    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -2.6739    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.9738    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -4.2542    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -5.3154    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9541    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.6603   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    3.2408   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.0307   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.0382   -0.7028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1286    4.9698    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.6803   -0.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    2.5956   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.1681    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.6125    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6394   -2.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0898   -1.9590   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.6164   -4.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6254   -1.0496   -5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.5630   -3.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2158    0.3855    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    1.7491    6.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6574    3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.9903    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6333    2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.5051    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.8612   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.7811    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.9278    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -2.6111    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -3.1230    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4387    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -4.9872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -5.6883    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -6.1562    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.1154    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.4165   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.4718   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    4.5427   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    4.7372    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    5.0287   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    5.9865   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517    2.6120   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    3.3429   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.8134    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    0.1018   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.5377   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.3923   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.4969   -5.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8466   -5.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.1889   -5.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.2905   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -2.0117   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄O₁₀

Average Mass

578.6140 Da

Monoisotopic Mass

578.21520 Da

IUPAC Name

(3S,4S)-5-[(3S,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4,10-diol

Traditional Name

(3S,4S)-5-[(3S,4R)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4,10-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O)=C3CO[C@@H](C)[C@H](O)C3=C(C2=C1)C1=C2[C@H](O)[C@H](C)OCC2=C(O)C2=C(OC)C=C(OC)C=C12

InChI Identifier

InChI=1S/C32H34O10/c1-13-29(33)27-19(11-41-13)31(35)23-17(7-15(37-3)9-21(23)39-5)25(27)26-18-8-16(38-4)10-22(40-6)24(18)32(36)20-12-42-14(2)30(34)28(20)26/h7-10,13-14,29-30,33-36H,11-12H2,1-6H3/t13-,14-,29-,30+/m0/s1

InChI Key

AVAQRWVGWWNBIN-MZKQEYTJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Blackwellomyces pseudomilitaris	LOTUS Database	35616633
Cordyceps	NPAtlas	11269712
Cordyceps pseudomilitaris BCC 1620	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	3.13	ALOGPS
logP	3.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	154.92 m³·mol⁻¹	ChemAxon
Polarizability	61.78 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA010122

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jaturapat A, Isaka M, Hywel-Jones NL, Lertwerawat Y, Kamchonwongpaisan S, Kirtikara K, Tanticharoen M, Thebtaranonth Y: Bioxanthracenes from the insect pathogenic fungus. Cordyceps pseudomilitaris BCC 1620. I. Taxonomy, fermentation, isolation and antimalarial activity. J Antibiot (Tokyo). 2001 Jan;54(1):29-35. doi: 10.7164/antibiotics.54.29. [PubMed:11269712 ]

Showing NP-Card for Bioxanthracene 7 (NP0003638)

MOL for NP0003638 (Bioxanthracene 7)

3D MOL for NP0003638 (Bioxanthracene 7)

3D SDF for NP0003638 (Bioxanthracene 7)

3D-SDF for NP0003638 (Bioxanthracene 7)

PDB for NP0003638 (Bioxanthracene 7)

3D PDB for NP0003638 (Bioxanthracene 7)

SMILES for NP0003638 (Bioxanthracene 7)

INCHI for NP0003638 (Bioxanthracene 7)

Structure for NP0003638 (Bioxanthracene 7)

3D Structure for NP0003638 (Bioxanthracene 7)