NP-MRD: Showing NP-Card for gaudichaudic acid (NP0029508)

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Record Information

Version

2.0

Created at

2021-06-19 21:06:54 UTC

Updated at

2021-06-29 23:56:54 UTC

NP-MRD ID

NP0029508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gaudichaudic acid

Provided By

JEOL Database JEOL Logo

Description

Gaudichaudic acid is also known as gaudichaudate. gaudichaudic acid is found in Garcinia hanburyi and Garcinia lateriflora. gaudichaudic acid was first documented in 2006 (PMID: 16462081). Based on a literature review very few articles have been published on Gaudichaudic acid (PMID: 32278024).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123063D          

 79 83  0  0  0  0            999 V2000
   -3.0575   -6.1754    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.9729    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -6.9061    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -5.0312    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.6697   -0.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6082   -3.2003   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.6943    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5153    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.3352    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8619    1.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1250   -0.9757    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.3573    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5469    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5555    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4464   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0895   -2.7916   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.0140   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9870    1.3825   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1922    0.6395    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4091   -2.0514   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    2.0709   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    4.3682   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.8903   -3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    4.4118   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.9600   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    3.4876    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.9737    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    2.4789   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    5.5657   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    5.4047    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9436    3.8483    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    2.5178    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0439    0.2375    4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.8620    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 21  1  0  0  0  0
  2  1  1  0  0  0  0
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  2  3  1  0  0  0  0
 16 15  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 15  9  1  0  0  0  0
 11 12  2  3  0  0  0
 19 21  1  0  0  0  0
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  9  7  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 38  1  0  0  0  0
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 38 30  1  0  0  0  0
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 40 41  1  1  0  0  0
 29 26  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
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  7  6  1  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 32 33  2  0  0  0  0
  6 17  2  0  0  0  0
 33 35  1  0  0  0  0
  5  4  1  0  0  0  0
 33 34  1  0  0  0  0
 17 16  1  0  0  0  0
 35 36  2  0  0  0  0
  4  2  2  3  0  0  0
 35 37  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
  8 51  1  0  0  0  0
 18 61  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 48  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
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M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0575   -6.1754    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.9729    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -6.9061    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -5.0312    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.6697   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.2003   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.6943    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5153    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.3352    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8619    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.9757    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.3573    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5469    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5555    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4464   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.9314   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5923    2.5178    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.4453    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.6519    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.2375    4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.8620    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.9762    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 21  1  0
  2  1  1  0
 15 41  1  0
  2  3  1  0
 16 15  2  0
  9 10  1  0
 16 19  1  0
 10 11  1  0
 15  9  1  0
 11 12  2  3
 19 21  1  0
 12 13  1  0
  9  7  2  0
 12 14  1  0
 40 30  1  0
 19 20  2  0
 21 22  2  0
 38 39  2  0
 22 23  1  0
 23 24  1  0
 23 38  1  0
 40 25  1  0
 38 30  1  0
 30 29  1  0
 40 41  1  1
 29 26  1  0
 25 26  1  0
  7  8  1  0
 26 27  1  1
  7  6  1  0
 26 28  1  0
 24 25  1  0
 17 18  1  0
 30 31  1  1
 31 32  1  0
  6  5  1  0
 32 33  2  0
  6 17  2  0
 33 35  1  0
  5  4  1  0
 33 34  1  0
 17 16  1  0
 35 36  2  0
  4  2  2  3
 35 37  1  0
 22 62  1  0
 23 63  1  6
  8 51  1  0
 18 61  1  0
  5 49  1  0
  5 50  1  0
  4 48  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
M  END


  Mrv1652306192123063D          

 79 83  0  0  0  0            999 V2000
   -3.0575   -6.1754    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.9729    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -6.9061    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -5.0312    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.6697   -0.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6082   -3.2003   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.6943    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5153    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.3352    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8619    1.7555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1250   -0.9757    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.3573    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5469    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5555    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4464   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.9314   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.2936   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -2.7916   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.0140   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.4176   -2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    1.3825   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.2950   -2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    3.6563   -2.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6747    3.4558   -2.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1996    2.6325   -1.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6988    3.5325   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7237    2.8208    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    4.8825   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    3.8077    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    3.1035   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6752    2.8736    0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2676    2.0212    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.8738    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.1896    3.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.1983    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.2902    0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -0.5941    2.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    4.0684   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    5.0876   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.8672   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5026    0.8599   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   -7.1939    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -6.0187    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -5.4830    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -6.7843    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -7.9460    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -6.7422    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -4.4403    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -4.9386   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -5.2585   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -4.2782    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.4481    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.1665    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.6393    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.1604    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.6395    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.5514    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -1.2218    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -0.9926    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.4047    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -2.0514   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    2.0709   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    4.3682   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.8903   -3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    4.4118   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.9600   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    3.4876    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.9737    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    2.4789   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    5.5657   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    5.4047    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    4.7597   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    3.8483    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    2.5178    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.4453    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.6519    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.2375    4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.8620    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.9762    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 21  1  0  0  0  0
  2  1  1  0  0  0  0
 15 41  1  0  0  0  0
  2  3  1  0  0  0  0
 16 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 19  1  0  0  0  0
 10 11  1  0  0  0  0
 15  9  1  0  0  0  0
 11 12  2  3  0  0  0
 19 21  1  0  0  0  0
 12 13  1  0  0  0  0
  9  7  2  0  0  0  0
 12 14  1  0  0  0  0
 40 30  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 38 39  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 40 25  1  0  0  0  0
 38 30  1  0  0  0  0
 30 29  1  0  0  0  0
 40 41  1  1  0  0  0
 29 26  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  1  0  0  0
  7  6  1  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 32 33  2  0  0  0  0
  6 17  2  0  0  0  0
 33 35  1  0  0  0  0
  5  4  1  0  0  0  0
 33 34  1  0  0  0  0
 17 16  1  0  0  0  0
 35 36  2  0  0  0  0
  4  2  2  3  0  0  0
 35 37  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
  8 51  1  0  0  0  0
 18 61  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 48  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C([H])([H])[C@@]12OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(C([H])=C4C(=O)C5=C(O[C@@]134)C(=C(O[H])C(=C5O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=O)\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)/b18-12-/t19-,23+,32+,33-/m1/s1

> <INCHI_KEY>
AGLFUQQNMWKHEY-SAHMEHFESA-N

> <FORMULA>
C33H38O8

> <MOLECULAR_WEIGHT>
562.659

> <EXACT_MASS>
562.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.01342875871584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
6.570467419333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.567852228932491

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75473966900242

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2093512786110505

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
157.26630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0575   -6.1754    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.9729    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -6.9061    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -5.0312    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.6697   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.2003   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.6943    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5153    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.3352    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8619    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.9757    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.3573    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5469    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5555    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4464   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.9314   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.2936   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -2.7916   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.0140   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.4176   -2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    1.3825   -2.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.2950   -2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    3.6563   -2.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6747    3.4558   -2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.6325   -1.6298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6988    3.5325   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7237    2.8208    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    4.8825   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    3.8077    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    3.1035   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8172    0.8738    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    0.1896    3.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.1983    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    0.2902    0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -0.5941    2.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    4.0684   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    5.0876   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.8672   -0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5026    0.8599   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503   -7.1939    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -6.0187    3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -5.4830    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -6.7843    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -7.9460    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -6.7422    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -4.4403    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -4.9386   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -5.2585   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -4.2782    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.4481    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    0.1665    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.6393    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.1604    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.6395    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.5514    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -1.2218    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -0.9926    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.4047    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -2.0514   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    2.0709   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    4.3682   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.8903   -3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    4.4118   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.9600   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    3.4876    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.9737    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    2.4789   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    5.5657   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    5.4047    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    4.7597   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    3.8483    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923    2.5178    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    2.4453    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.6519    4.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.2375    4.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -0.8620    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.9762    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 21  1  0
  2  1  1  0
 15 41  1  0
  2  3  1  0
 16 15  2  0
  9 10  1  0
 16 19  1  0
 10 11  1  0
 15  9  1  0
 11 12  2  3
 19 21  1  0
 12 13  1  0
  9  7  2  0
 12 14  1  0
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 19 20  2  0
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 38 39  2  0
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 23 38  1  0
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 38 30  1  0
 30 29  1  0
 40 41  1  1
 29 26  1  0
 25 26  1  0
  7  8  1  0
 26 27  1  1
  7  6  1  0
 26 28  1  0
 24 25  1  0
 17 18  1  0
 30 31  1  1
 31 32  1  0
  6  5  1  0
 32 33  2  0
  6 17  2  0
 33 35  1  0
  5  4  1  0
 33 34  1  0
 17 16  1  0
 35 36  2  0
  4  2  2  3
 35 37  1  0
 22 62  1  0
 23 63  1  6
  8 51  1  0
 18 61  1  0
  5 49  1  0
  5 50  1  0
  4 48  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
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 10 52  1  0
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 24 64  1  0
 24 65  1  0
 25 66  1  6
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.058  -6.175   2.705  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.916  -5.973   1.741  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.757  -6.906   1.961  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.997  -5.031   0.779  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.979  -4.670  -0.272  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.608  -3.200  -0.226  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.303  -2.694   0.713  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.866  -3.515   1.656  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.682  -1.335   0.736  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.707  -0.862   1.756  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.125  -0.976   1.256  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.207  -0.357   1.770  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.184   0.547   2.971  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.570  -0.556   1.162  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.114  -0.446  -0.201  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.810  -0.931  -1.125  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.171  -2.294  -1.134  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.090  -2.792  -2.028  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.411  -0.014  -2.097  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.201  -0.418  -2.946  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.987   1.383  -2.023  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.461   2.295  -2.888  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.846   3.656  -2.743  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.675   3.456  -2.854  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.200   2.632  -1.630  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.699   3.533  -0.454  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.724   2.821   0.438  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.308   4.883  -0.852  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.535   3.808   0.353  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.595   3.103  -0.220  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.675   2.874   0.847  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.268   2.021   2.024  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.817   0.874   2.473  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.303   0.190   3.707  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.923   0.198   1.754  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.188   0.290   0.569  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.642  -0.594   2.564  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.172   4.068  -1.307  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.812   5.088  -1.055  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.011   1.867  -0.984  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.503   0.860  -0.112  0.00  0.00           O+0
HETATM   42  H   UNK     0      -3.450  -7.194   2.619  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.716  -6.019   3.734  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.886  -5.483   2.522  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.046  -6.784   1.232  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.095  -7.946   1.899  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.327  -6.742   2.954  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.912  -4.440   0.712  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.390  -4.939  -1.252  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.060  -5.258  -0.193  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.281  -4.278   1.799  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.605  -1.448   2.677  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.472   0.167   2.048  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.266  -1.639   0.404  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.856   0.160   3.745  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.192   0.640   3.421  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.520   1.551   2.694  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.546  -1.222   0.294  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.254  -0.993   1.897  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.980   0.405   0.832  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.409  -2.051  -2.594  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.175   2.071  -3.674  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.238   4.368  -3.472  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.899   2.890  -3.770  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.184   4.412  -2.986  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.000   1.960  -1.960  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.084   3.488   1.231  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.289   1.974   0.965  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.589   2.479  -0.139  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.555   5.566  -1.259  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.708   5.405   0.026  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.122   4.760  -1.573  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.944   3.848   1.280  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.592   2.518   0.372  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.439   2.445   2.593  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.382   0.652   4.079  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.044   0.238   4.511  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.077  -0.862   3.501  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.322  -0.976   1.972  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   45   46   47                                             
CONECT    4    5    2   48                                                  
CONECT    5    6    4   49   50                                             
CONECT    6    7    5   17                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   51                                                       
CONECT    9   10   15    7                                                  
CONECT   10    9   11   52   53                                             
CONECT   11   10   12   54                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   55   56   57                                             
CONECT   14   12   58   59   60                                             
CONECT   15   41   16    9                                                  
CONECT   16   15   19   17                                                  
CONECT   17   18    6   16                                                  
CONECT   18   17   61                                                       
CONECT   19   16   21   20                                                  
CONECT   20   19                                                            
CONECT   21   40   19   22                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   38   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   40   26   24   66                                             
CONECT   26   29   25   27   28                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   70   71   72                                             
CONECT   29   30   26                                                       
CONECT   30   40   38   29   31                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   75                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   79                                                       
CONECT   38   39   23   30                                                  
CONECT   39   38                                                            
CONECT   40   21   30   25   41                                             
CONECT   41   15   40                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -3.0575   -6.1754    2.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.9729    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -6.9061    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -5.0312    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -4.6697   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -3.2003   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.6943    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.5153    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -1.3352    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.8619    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.9757    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -0.3573    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5469    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -0.5555    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -0.4464   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.9314   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.2936   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -2.7916   -2.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.0140   -2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.4176   -2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6747    3.4558   -2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8120    5.0876   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5026    0.8599   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3901   -4.9386   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5456   -1.2218    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -0.9926    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.4047    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1750    2.0709   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    4.3682   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1838    4.4118   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    1.9600   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    3.4876    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.9737    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5549    5.5657   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    5.4047    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0767   -0.8620    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.9762    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Gaudichaudate	Generator

Chemical Formula

C₃₃H₃₈O₈

Average Mass

562.6590 Da

Monoisotopic Mass

562.25667 Da

IUPAC Name

(2Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(\[H])C([H])([H])[C@@]12OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(C([H])=C4C(=O)C5=C(O[C@@]134)C(=C(O[H])C(=C5O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=O)\C([H])([H])[H]

InChI Identifier

InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)/b18-12-/t19-,23+,32+,33-/m1/s1

InChI Key

AGLFUQQNMWKHEY-SAHMEHFESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia hanburyi	JEOL database	Han, Q.-B., et al, Chem. Pharm. Bull. 54, 265 (2006)
Garcinia lateriflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Phenol
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Oxolane
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	6.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	157.27 m³·mol⁻¹	ChemAxon
Polarizability	60.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58802216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101389902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Menon LN, Satheesh SKK, Panicker SP, Rameshkumar KB: Antiproliferative activity of caged xanthones from the leaves of Garcinia wightii T. Anderson. Fitoterapia. 2020 Jun;143:104592. doi: 10.1016/j.fitote.2020.104592. Epub 2020 Apr 8. [PubMed:32278024 ]
Han QB, Wang YL, Yang L, Tso TF, Qiao CF, Song JZ, Xu LJ, Chen SL, Yang DJ, Xu HX: Cytotoxic polyprenylated xanthones from the resin of Garcinia hanburyi. Chem Pharm Bull (Tokyo). 2006 Feb;54(2):265-7. doi: 10.1248/cpb.54.265. [PubMed:16462081 ]
Han, Q.-B., et al. (2006). Han, Q.-B., et al, Chem. Pharm. Bull. 54, 265 (2006). Chem. Pharm. Bull..

Showing NP-Card for gaudichaudic acid (NP0029508)

MOL for NP0029508 (gaudichaudic acid)

3D MOL for NP0029508 (gaudichaudic acid)

3D SDF for NP0029508 (gaudichaudic acid)

3D-SDF for NP0029508 (gaudichaudic acid)

PDB for NP0029508 (gaudichaudic acid)

3D PDB for NP0029508 (gaudichaudic acid)

SMILES for NP0029508 (gaudichaudic acid)

INCHI for NP0029508 (gaudichaudic acid)

Structure for NP0029508 (gaudichaudic acid)

3D Structure for NP0029508 (gaudichaudic acid)