NP-MRD: Showing NP-Card for Capoamycin (NP0021278)

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Record Information

Version

2.0

Created at

2021-01-06 06:32:37 UTC

Updated at

2021-07-15 17:35:56 UTC

NP-MRD ID

NP0021278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capoamycin

Provided By

NPAtlas

Description

Capoamycin is found in Streptomyces and Streptomyces capoamus. Capoamycin was first documented in 1985 (PMID: 3839783). Based on a literature review very few articles have been published on Capoamycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 83 87  0  0  0  0            999 V2000
   14.8421    0.3896    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    0.0471    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4867    1.2265    0.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0855    0.8736   -0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4309    0.0178    1.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0538   -0.1704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.2516    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.4162   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.4013    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.6024    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.6679    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.2817   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.1386   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -0.8505   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8431    0.1135   -2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.5871   -1.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4723   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0485   -0.6765   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -1.7145    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -1.7358    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -0.7367    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.2813   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    0.3412   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    1.3536   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    1.2707   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    2.2625   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563    1.2285   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.2752    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.7959    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -1.7345    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297    0.1009    0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7217   -0.1250    1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760   -1.1651   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572   -2.0800   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4879   -1.4543   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2887   -0.4250   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7687   -0.6490   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8591    0.9643   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4749    1.2348    0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6573    1.9450    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217    2.2870   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    2.2856   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.5433    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.5266    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9695   -1.7355    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4051    0.6916   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209   -0.5772    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8524    1.1823    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -0.8409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -0.2727   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773    2.0854   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468    1.5794    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    1.8641   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    0.4844   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -1.0359    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937    0.5000    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    0.7108    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2298   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.1664   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    1.1448    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.9773   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.6086   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.0005   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.8520   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4189   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.5129   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.5247    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.5501    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    2.1524   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   -0.0388    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.4549   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2882   -0.0877    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.7393   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0560   -0.2103   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9993    1.5250   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5702    1.5116    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    2.2810    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648    3.0952   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    3.0683   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    0.3320    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.4126    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.1264    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.4558    0.5201 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 41 42  2  0  0  0  0
 17 43  1  0  0  0  0
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 44 13  1  0  0  0  0
 23 18  1  0  0  0  0
 42 27  1  0  0  0  0
 29 21  1  0  0  0  0
 39 31  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
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  2 49  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   14.8421    0.3896    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    0.0471    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4867    1.2265    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855    0.8736   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    0.0178    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538   -0.1704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.2516    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.4162   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.4013    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.6024    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.6679    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.2817   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.1386   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -0.8505   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8431    0.1135   -2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.5871   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4723   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5756   -1.7145    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -1.7358    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -0.7367    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.2813   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    0.3412   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8369    2.2625   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1765    0.2752    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.7959    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -1.7345    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297    0.1009    0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7217   -0.1250    1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760   -1.1651   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572   -2.0800   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8524    1.1823    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5471    0.7108    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2298   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.1664   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    1.1448    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.9773   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.6086   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.0005   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.8520   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4189   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.5129   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.5247    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6733    2.1524   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   -0.0388    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.4549   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2882   -0.0877    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.7393   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0560   -0.2103   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9993    1.5250   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5702    1.5116    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    2.2810    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648    3.0952   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    3.0683   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    0.3320    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.4126    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.1264    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.4558    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
 17 43  1  0
 43 44  1  0
 44 45  1  0
 44 13  1  0
 23 18  1  0
 42 27  1  0
 29 21  1  0
 39 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  0
 13 61  1  6
 14 62  1  6
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  6
 19 67  1  0
 20 68  1  0
 24 69  1  0
 32 70  1  0
 35 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 44 80  1  1
 45 81  1  0
 45 82  1  0
 45 83  1  0
M  END


  Mrv1652307042107583D          

 83 87  0  0  0  0            999 V2000
   14.8421    0.3896    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    0.0471    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4867    1.2265    0.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0855    0.8736   -0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4309    0.0178    1.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0538   -0.1704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.2516    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.4162   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.4013    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.6024    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.6679    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.2817   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.1386   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -0.8505   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8431    0.1135   -2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.5871   -1.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4723   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0485   -0.6765   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -1.7145    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -1.7358    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -0.7367    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.2813   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    0.3412   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    1.3536   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    1.2707   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    2.2625   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563    1.2285   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1765    0.2752    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438   -0.7959    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -1.7345    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6297    0.1009    0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7217   -0.1250    1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760   -1.1651   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2572   -2.0800   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4879   -1.4543   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2887   -0.4250   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7687   -0.6490   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8591    0.9643   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4749    1.2348    0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6573    1.9450    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217    2.2870   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    2.2856   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.5433    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.5266    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9695   -1.7355    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4051    0.6916   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209   -0.5772    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8524    1.1823    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -0.8409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -0.2727   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773    2.0854   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468    1.5794    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    1.8641   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    0.4844   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -1.0359    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937    0.5000    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    0.7108    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2298   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.1664   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    1.1448    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.9773   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.6086   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.0005   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.8520   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4189   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.5129   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.5247    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.5501    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    2.1524   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   -0.0388    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.4549   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2882   -0.0877    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.7393   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0560   -0.2103   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9993    1.5250   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5702    1.5116    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    2.2810    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648    3.0952   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    3.0683   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    0.3320    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.4126    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.1264    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.4558    0.5201 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 13  1  0  0  0  0
 23 18  1  0  0  0  0
 42 27  1  0  0  0  0
 29 21  1  0  0  0  0
 39 31  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
 13 61  1  6  0  0  0
 14 62  1  6  0  0  0
 15 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 17 66  1  6  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 24 69  1  0  0  0  0
 32 70  1  0  0  0  0
 35 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
 44 80  1  1  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])[C@]1(O[H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8+,11-10+/t20-,24+,25-,33+,34+,35+/m0/s1

> <INCHI_KEY>
MCNOFFKXBMHLAD-BNFZFUHLSA-N

> <FORMULA>
C35H38O10

> <MOLECULAR_WEIGHT>
618.679

> <EXACT_MASS>
618.246497424

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.26472957331231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-1,4,4a,7,12,12b-hexahydrotetraphen-9-yl]-4-hydroxy-2-methyloxan-3-yl (2E)-deca-2,4-dienoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.5205780696666675

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.14537382829121

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789682186722217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.237716629328543

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
169.22719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-tetraphen-9-yl]-4-hydroxy-2-methyloxan-3-yl (2E)-deca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   14.8421    0.3896    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    0.0471    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4867    1.2265    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855    0.8736   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309    0.0178    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538   -0.1704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.2516    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -0.4162   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    0.4013    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.6024    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.6679    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.2817   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.1386   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -0.8505   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8431    0.1135   -2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6717   -1.7345    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2572   -2.0800   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4879   -1.4543   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2887   -0.4250   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7687   -0.6490   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6573    1.9450    1.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217    2.2870   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    2.2856   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.5433    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.5266    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9695   -1.7355    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4051    0.6916   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3209   -0.5772    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8524    1.1823    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -0.8409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -0.2727   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773    2.0854   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468    1.5794    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    1.8641   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    0.4844   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -1.0359    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5937    0.5000    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    0.7108    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -1.2298   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -1.1664   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    1.1448    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.9773   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.6086   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.0005   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.8520   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4189   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.5129   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.5247    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.5501    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    2.1524   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   -0.0388    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.4549   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2882   -0.0877    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.7393   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0560   -0.2103   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9993    1.5250   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5702    1.5116    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517    2.2810    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648    3.0952   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    3.0683   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    0.3320    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.4126    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.1264    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.4558    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
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  1 46  1  0
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 44 80  1  1
 45 81  1  0
 45 82  1  0
 45 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.842   0.390   0.516  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.402   0.047   0.116  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.487   1.226   0.213  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.085   0.874  -0.090  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.431   0.018   1.050  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.054  -0.170   0.591  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.940  -0.252   0.287  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.554  -0.416  -0.150  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.646   0.401   0.305  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.254   0.602   0.181  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.697   1.668   0.653  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.365  -0.282  -0.429  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.992  -0.139  -0.638  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.384  -0.851  -1.777  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.843   0.114  -2.615  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.090  -1.587  -1.284  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.632  -0.472  -0.490  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.049  -0.677  -0.292  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.576  -1.714   0.447  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.925  -1.736   0.745  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.807  -0.737   0.341  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.269   0.281  -0.390  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.950   0.341  -0.711  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.430   1.354  -1.433  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.226   1.271  -0.839  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.837   2.263  -1.542  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.656   1.228  -0.559  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.176   0.275   0.131  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.244  -0.796   0.632  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.672  -1.734   1.285  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.630   0.101   0.425  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.722  -0.125   1.874  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.076  -1.165  -0.169  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.257  -2.080  -0.539  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.488  -1.454  -0.354  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.289  -0.425  -0.514  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.769  -0.649  -0.704  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.859   0.964  -0.462  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.475   1.235   0.083  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.657   1.945   1.353  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.822   2.287  -0.747  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.574   2.286  -1.020  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.002  -0.543   0.740  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.346  -0.527   0.710  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.970  -1.736   1.329  0.00  0.00           C+0
HETATM   46  H   UNK     0      15.405   0.692  -0.389  0.00  0.00           H+0
HETATM   47  H   UNK     0      15.321  -0.577   0.874  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.852   1.182   1.264  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.052  -0.841   0.597  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.460  -0.273  -0.983  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.877   2.085  -0.359  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.547   1.579   1.325  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.503   1.864  -0.044  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.902   0.484  -1.088  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.923  -1.036   0.987  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.594   0.500   1.966  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.547   0.711   1.608  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.364  -1.230  -0.667  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.216  -1.166  -0.831  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.181   1.145   1.046  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.754   0.977  -0.619  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.988  -1.609  -2.260  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.280   0.001  -3.505  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.541  -1.852  -2.128  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.329  -2.419  -0.652  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.446   0.513  -0.955  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.923  -2.525   0.812  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.317  -2.550   1.341  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.673   2.152  -1.872  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.736  -0.039   2.025  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.879  -2.455  -0.355  0.00  0.00           H+0
HETATM   72  H   UNK     0     -13.288  -0.088   0.118  0.00  0.00           H+0
HETATM   73  H   UNK     0     -12.978  -1.739  -0.666  0.00  0.00           H+0
HETATM   74  H   UNK     0     -13.056  -0.210  -1.653  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.999   1.525  -1.449  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.570   1.512   0.239  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.752   2.281   1.657  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.465   3.095  -1.148  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.092   3.068  -1.658  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.674   0.332   1.444  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.029  -1.413   1.688  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.364  -2.126   2.152  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.233  -2.456   0.520  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   44   61                                             
CONECT   14   13   15   16   62                                             
CONECT   15   14   63                                                       
CONECT   16   14   17   64   65                                             
CONECT   17   16   18   43   66                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   69                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   42                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30   21                                                  
CONECT   30   29                                                            
CONECT   31   28   32   33   39                                             
CONECT   32   31   70                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   71                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   72   73   74                                             
CONECT   38   36   39   75   76                                             
CONECT   39   38   40   41   31                                             
CONECT   40   39   77                                                       
CONECT   41   39   42   78                                                  
CONECT   42   41   27   79                                                  
CONECT   43   17   44                                                       
CONECT   44   43   45   13   80                                             
CONECT   45   44   81   82   83                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   24                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   14.8421    0.3896    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4015    0.0471    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0538   -0.1704    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9396   -0.2516    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2541    0.6024    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    1.6679    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.2817   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.1386   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -0.8505   -1.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8431    0.1135   -2.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.5871   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5937    0.5000    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3645   -1.2298   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7543    0.9773   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.6086   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5406   -1.8520   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.4189   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.5129   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -2.5247    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.5501    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    2.1524   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   -0.0388    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.4549   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2882   -0.0877    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9781   -1.7393   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0560   -0.2103   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0292   -1.4126    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.1264    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.4558    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
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 45 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(4a,8,12b-Trihydroxy-3-methyl-1,7,12-trioxo-1,4,4a,7,12,12b-hexahydrotetraphen-9-yl)-4-hydroxy-2-methyloxan-3-yl (2E,4E)-deca-2,4-dienoic acid	Generator

Chemical Formula

C₃₅H₃₈O₁₀

Average Mass

618.6790 Da

Monoisotopic Mass

618.24650 Da

IUPAC Name

(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-1,4,4a,7,12,12b-hexahydrotetraphen-9-yl]-4-hydroxy-2-methyloxan-3-yl (2E)-deca-2,4-dienoate

Traditional Name

(2S,3S,4R,6S)-6-[(4aS,12bR)-4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-tetraphen-9-yl]-4-hydroxy-2-methyloxan-3-yl (2E)-deca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C=C\C(=O)OC1C(C)OC(CC1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC3(O)CC(C)=CC(=O)C13O)C2=O

InChI Identifier

InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8+,11-10+

InChI Key

MCNOFFKXBMHLAD-BNFZFUHLSA-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
Streptomyces	NPAtlas	3839783
Streptomyces capoamus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces capoamus No. 23-41	KNApSAcK Database	22123792

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	3.73	ALOGPS
logP	4.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	69.26 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA020880

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018648

Chemspider ID

4943238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayakawa Y, Iwakiri T, Imamura K, Seto H, Otake N: Studies on the isotetracenone antibiotics. I. Capoamycin, a new antitumor antibiotic. J Antibiot (Tokyo). 1985 Jul;38(7):957-9. doi: 10.7164/antibiotics.38.957. [PubMed:3839783 ]

Showing NP-Card for Capoamycin (NP0021278)

MOL for NP0021278 (Capoamycin)

3D MOL for NP0021278 (Capoamycin)

3D SDF for NP0021278 (Capoamycin)

3D-SDF for NP0021278 (Capoamycin)

PDB for NP0021278 (Capoamycin)

3D PDB for NP0021278 (Capoamycin)

SMILES for NP0021278 (Capoamycin)

INCHI for NP0021278 (Capoamycin)

Structure for NP0021278 (Capoamycin)

3D Structure for NP0021278 (Capoamycin)