NP-MRD: Showing NP-Card for sculponeatic acid (NP0038277)

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Record Information

Version

2.0

Created at

2021-06-20 21:00:27 UTC

Updated at

2021-06-30 00:10:58 UTC

NP-MRD ID

NP0038277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponeatic acid

Provided By

JEOL Database JEOL Logo

Description

Sculponeatic acid, also known as sculponeatate, belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone. sculponeatic acid is found in Isodon sculponeata. sculponeatic acid was first documented in 2009 (PMID: 19420789). Based on a literature review very few articles have been published on Sculponeatic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123003D          

 80 84  0  0  0  0            999 V2000
   -0.0057   -6.0488    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.6227    3.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -4.6603    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.0405    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.7824    3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.9267    4.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725   -2.4879    6.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2502    2.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0846   -1.4709    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -3.6360    1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -3.5382    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7436   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -1.3744    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -0.3633    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.4779    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846   -0.1089    2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2760    0.7886    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.5083   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.6002   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4940    1.6911   -1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0914    0.4395   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    2.7739   -2.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6315    2.6923   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    4.1879   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    2.5266   -3.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0613    2.5239   -3.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3385    1.5570   -2.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930    2.0770   -2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    2.7321   -1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.8106   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.1147   -3.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5325   -0.8325   -2.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9118   -0.8575   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1308   -1.8283   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -6.4314    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0917   -6.0931    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -3.6915    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -5.3553    4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -4.9992    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -4.6050    5.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9160   -3.4049   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3266    0.6021    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8183   -0.1564   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -2.1080    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.4581    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.2663    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.7622    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.5530   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    1.9186   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.0965   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    2.7968   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637    3.4896   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.7406   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    4.3705   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    4.9548   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    4.3514   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    3.2964   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.5696   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.2894   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    3.5496   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.2275   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.0765   -4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2521   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.5692   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.8439   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.6923   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.8804   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.6875    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 27  1  0  0  0  0
 19 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  1  0  0  0  0
 22 20  1  0  0  0  0
  8  9  1  1  0  0  0
 13 14  1  1  0  0  0
 19 60  1  1  0  0  0
 33 34  1  6  0  0  0
  2  3  1  1  0  0  0
 22 23  1  6  0  0  0
 27 28  1  1  0  0  0
  2  1  1  0  0  0  0
 15 56  1  6  0  0  0
  8 15  1  0  0  0  0
 10 48  1  6  0  0  0
 10 11  1  0  0  0  0
 28 29  2  0  0  0  0
 11 12  1  0  0  0  0
 28 30  1  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 10  8  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 33  1  0  0  0  0
 18 17  2  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2 10  1  0  0  0  0
 17 16  1  0  0  0  0
  5  6  1  0  0  0  0
 18 33  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 22 24  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
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 17 59  1  0  0  0  0
 16 57  1  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -0.0057   -6.0488    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.6227    3.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -4.6603    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.0405    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.7824    3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.9267    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -2.4879    6.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2502    2.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0846   -1.4709    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -3.6360    1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -3.5382    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7436   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.3744    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -0.3633    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.4779    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846   -0.1089    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9373    1.6002   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4940    1.6911   -1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0914    0.4395   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    2.7739   -2.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5325   -0.8325   -2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.8575   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1308   -1.8283   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0365    2.7968   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9898    1.7406   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1282    4.9548   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    4.3514   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    3.2964   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.5696   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.2894   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    3.5496   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.2275   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.0765   -4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2521   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.5692   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.8439   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.6923   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.8804   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.6875    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 31 27  1  0
 19 27  1  0
 19 20  1  0
 27 26  1  0
 26 25  1  0
 25 22  1  0
 22 20  1  0
  8  9  1  1
 13 14  1  1
 19 60  1  1
 33 34  1  6
  2  3  1  1
 22 23  1  6
 27 28  1  1
  2  1  1  0
 15 56  1  6
  8 15  1  0
 10 48  1  6
 10 11  1  0
 28 29  2  0
 11 12  1  0
 28 30  1  0
 12 13  1  0
 20 21  1  0
 10  8  1  0
 15 13  1  0
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 13 33  1  0
 18 17  2  0
  8  5  1  0
  5  4  2  0
  4  2  1  0
  2 10  1  0
 17 16  1  0
  5  6  1  0
 18 33  1  0
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 18 19  1  0
 22 24  1  0
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 12 51  1  0
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 17 59  1  0
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 31 74  1  0
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 26 71  1  0
 26 72  1  0
 25 69  1  0
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  9 45  1  0
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 14 53  1  0
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 23 63  1  0
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 30 73  1  0
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  4 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv1652306202123003D          

 80 84  0  0  0  0            999 V2000
   -0.0057   -6.0488    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.6227    3.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -4.6603    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.0405    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.7824    3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.9267    4.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5725   -2.4879    6.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2502    2.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0846   -1.4709    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -3.6360    1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -3.5382    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7436   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -1.3744    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -0.3633    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.4779    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846   -0.1089    2.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2760    0.7886    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.5083   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.6002   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4940    1.6911   -1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0914    0.4395   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    2.7739   -2.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6315    2.6923   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    4.1879   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    2.5266   -3.4729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0613    2.5239   -3.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3385    1.5570   -2.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8930    2.0770   -2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    2.7321   -1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.8106   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.1147   -3.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5325   -0.8325   -2.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9118   -0.8575   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1308   -1.8283   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -6.4314    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387   -6.7370    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -6.0931    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -3.6915    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -5.3553    4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -4.9992    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -4.6050    5.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.9285    4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.8324    4.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -2.6203    6.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.6920    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -0.3884    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -1.6973    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -4.0050    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9372   -4.5402    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -3.4049   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4421   -0.7518    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.1564   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -2.1080    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.4581    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.2663    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.7622    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    2.5530   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    1.9186   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.0965   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365    2.7968   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637    3.4896   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.7406   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    4.3705   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    4.9548   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    4.3514   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    3.2964   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.5696   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.2894   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    3.5496   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.2275   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.0765   -4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2521   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.5692   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.8439   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.6923   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.8804   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.6875    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 27  1  0  0  0  0
 19 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  1  0  0  0  0
 22 20  1  0  0  0  0
  8  9  1  1  0  0  0
 13 14  1  1  0  0  0
 19 60  1  1  0  0  0
 33 34  1  6  0  0  0
  2  3  1  1  0  0  0
 22 23  1  6  0  0  0
 27 28  1  1  0  0  0
  2  1  1  0  0  0  0
 15 56  1  6  0  0  0
  8 15  1  0  0  0  0
 10 48  1  6  0  0  0
 10 11  1  0  0  0  0
 28 29  2  0  0  0  0
 11 12  1  0  0  0  0
 28 30  1  0  0  0  0
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 20 21  1  0  0  0  0
 10  8  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 13 33  1  0  0  0  0
 18 17  2  0  0  0  0
  8  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2 10  1  0  0  0  0
 17 16  1  0  0  0  0
  5  6  1  0  0  0  0
 18 33  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 22 24  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
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  3 40  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 17 59  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 20 61  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 30 73  1  0  0  0  0
 21 62  1  0  0  0  0
  4 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@]5(C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
ABBHOGULYDHHCV-XENLZXDWSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.941691776259646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-7,12-diene-19-carboxylic acid

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
4.8288869566666675

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.423396648315904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.571133986140172

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6970544083649224

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
136.1198

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-7,12-diene-19-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -0.0057   -6.0488    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.6227    3.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -4.6603    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.0405    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.7824    3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.9267    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -2.4879    6.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2502    2.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0846   -1.4709    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -3.6360    1.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -3.5382    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -2.7436   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.3744    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328   -0.3633    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.4779    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6846   -0.1089    2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.7886    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    0.5083   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.6002   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4940    1.6911   -1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0914    0.4395   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6315    2.6923   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9160   -3.4049   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -2.5870   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4421   -0.7518    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.1564   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0365    2.7968   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637    3.4896   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.7406   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030    4.3705   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    4.9548   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    4.3514   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    3.2964   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    1.5696   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.2894   -4.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    3.5496   -3.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.2275   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.0765   -4.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2521   -3.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.5692   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -1.8439   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -1.6923   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -2.8804   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.6875    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
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 24 68  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.006  -6.049   2.702  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.475  -4.623   3.017  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.981  -4.660   3.285  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.310  -4.040   4.172  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.746  -2.782   3.944  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.536  -1.927   4.881  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.573  -2.488   6.186  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.210  -2.250   2.609  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.085  -1.471   2.956  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.016  -3.636   1.925  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.765  -3.538   0.607  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.097  -2.744  -0.390  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.658  -1.374   0.136  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.533  -0.363   0.032  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.176  -1.478   1.640  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.685  -0.109   2.146  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.276   0.789   1.094  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.383   0.508  -0.223  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.937   1.600  -1.160  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.494   1.691  -1.103  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.091   0.440  -1.438  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.088   2.774  -2.040  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.632   2.692  -2.050  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.710   4.188  -1.553  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.582   2.527  -3.473  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.061   2.524  -3.571  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.338   1.557  -2.597  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.893   2.077  -2.555  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.368   2.732  -1.669  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.192   1.811  -3.676  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.373   0.115  -3.137  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.533  -0.833  -2.278  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.912  -0.858  -0.769  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.131  -1.828  -0.653  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.467  -6.431   1.791  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.239  -6.737   3.520  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.092  -6.093   2.558  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.392  -3.692   3.575  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.214  -5.355   4.100  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.529  -4.999   2.398  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.517  -4.605   5.073  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.096  -0.929   4.964  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.567  -1.832   4.531  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.647  -2.620   6.453  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.452  -1.692   3.966  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.942  -0.388   2.940  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.915  -1.697   2.286  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.986  -4.005   1.632  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.752  -3.082   0.717  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.937  -4.540   0.196  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.916  -3.405  -0.684  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.488  -2.587  -1.305  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.327   0.602   0.500  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.442  -0.752   0.491  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.818  -0.156  -1.002  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.076  -2.108   1.615  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.888   0.458   2.634  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.458  -0.266   2.905  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.598   1.762   1.462  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.600   2.553  -0.725  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.803   1.919  -0.073  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.075  -0.097  -0.626  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.037   2.797  -1.037  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.064   3.490  -2.665  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.990   1.741  -2.457  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.103   4.370  -0.546  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.128   4.955  -2.215  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.630   4.351  -1.512  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.977   3.296  -4.148  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.964   1.570  -3.850  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.780   2.289  -4.606  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.702   3.550  -3.411  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.680   2.228  -3.511  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.985   0.077  -4.163  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.402  -0.252  -3.204  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.485  -0.569  -2.429  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.620  -1.844  -2.698  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.838  -1.692  -1.476  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.842  -2.880  -0.695  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.697  -1.688   0.274  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1    4   10                                             
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    8    4    6                                                  
CONECT    6    5    7   42   43                                             
CONECT    7    6   44                                                       
CONECT    8    9   15   10    5                                             
CONECT    9    8   45   46   47                                             
CONECT   10   48   11    8    2                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   14   12   15   33                                             
CONECT   14   13   53   54   55                                             
CONECT   15   56    8   13   16                                             
CONECT   16   15   17   57   58                                             
CONECT   17   18   16   59                                                  
CONECT   18   17   33   19                                                  
CONECT   19   27   20   60   18                                             
CONECT   20   19   22   21   61                                             
CONECT   21   20   62                                                       
CONECT   22   25   20   23   24                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   66   67   68                                             
CONECT   25   26   22   69   70                                             
CONECT   26   27   25   71   72                                             
CONECT   27   31   19   26   28                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   73                                                       
CONECT   31   32   27   74   75                                             
CONECT   32   33   31   76   77                                             
CONECT   33   32   34   13   18                                             
CONECT   34   33   78   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -0.0057   -6.0488    2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -4.6227    3.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9812   -4.6603    3.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.0405    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -2.7824    3.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.9267    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -2.4879    6.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.2502    2.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0846   -1.4709    2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9373    1.6002   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4940    1.6911   -1.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0914    0.4395   -1.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    2.7739   -2.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6315    2.6923   -2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5819    2.5266   -3.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    2.5239   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8930    2.0770   -2.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    2.7321   -1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.8106   -3.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.1147   -3.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3266    0.6021    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.7518    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.1564   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8876    0.4581    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -0.2663    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.7622    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8030    1.9186   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.0965   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0637    3.4896   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.7406   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6975   -1.6875    0.2744 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
Sculponeatate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-7,12-diene-19-carboxylic acid

Traditional Name

(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-7,12-diene-19-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@]5(C(=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1

InChI Key

ABBHOGULYDHHCV-XENLZXDWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon sculponeata	JEOL database	Wang, F., et al, Chem. Pharm. Bull. 57, 525 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

3-carboxy steroids

Alternative Parents

Substituents

3-carboxy steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.73	ALOGPS
logP	4.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.12 m³·mol⁻¹	ChemAxon
Polarizability	54.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28424293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42643118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang F, Li XM, Liu JK: New terpenoids from Isodon sculponeata. Chem Pharm Bull (Tokyo). 2009 May;57(5):525-7. doi: 10.1248/cpb.57.525. [PubMed:19420789 ]
Wang, F., et al. (2009). Wang, F., et al, Chem. Pharm. Bull. 57, 525 (2009). Chem. Pharm. Bull..

Showing NP-Card for sculponeatic acid (NP0038277)

MOL for NP0038277 (sculponeatic acid)

3D MOL for NP0038277 (sculponeatic acid)

3D SDF for NP0038277 (sculponeatic acid)

3D-SDF for NP0038277 (sculponeatic acid)

PDB for NP0038277 (sculponeatic acid)

3D PDB for NP0038277 (sculponeatic acid)

SMILES for NP0038277 (sculponeatic acid)

INCHI for NP0038277 (sculponeatic acid)

Structure for NP0038277 (sculponeatic acid)

3D Structure for NP0038277 (sculponeatic acid)