NP-MRD: Showing NP-Card for bebryceoid A (NP0039970)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:15:12 UTC

Updated at

2021-06-30 00:13:36 UTC

NP-MRD ID

NP0039970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bebryceoid A

Provided By

JEOL Database JEOL Logo

Description

Bebryceoid A belongs to the class of organic compounds known as 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone. bebryceoid A is found in Carijoa sp. and Subergorgia suberosa. bebryceoid A was first documented in 2010 (PMID: 20823608). Based on a literature review very few articles have been published on Bebryceoid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100153D          

 73 76  0  0  0  0            999 V2000
   -5.8232   -5.8657   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -5.2783   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105   -6.3990   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -4.1613   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -4.1100   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9386    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0809   -3.4404    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.3222    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8235   -1.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6374   -1.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5489   -0.6355   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471    0.6399   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693    1.0915   -1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    2.2832   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220    3.4727   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.0061    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    0.8688   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.1716    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9047    2.8401    1.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6810    4.0004    1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.3828    2.8475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1626    1.2646    2.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1534    1.6182    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2626    2.7797    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3682    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4458   -0.1971    2.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5593   -1.3984    1.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3648   -1.0886    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.0350    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -6.3382    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -5.0900   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -6.6235   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -4.8222   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -7.1277   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -6.0039   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -6.9379   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -3.3118   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -4.9379   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.1769    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.6078    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0663    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.0355    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -3.1192   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.6279   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.4999   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.2952   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.7613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4313   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4449    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2508   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.3648   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.4339   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.5818   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.1227   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.1049    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.3829   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    2.0580    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    3.7773    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    3.2390    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0391    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0524    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3480    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.5490    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.9895    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7172    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.4440    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.5830    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.5278    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6889    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2507    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.9178    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.3848    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.1845    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 25 23  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
  8 28  1  0  0  0  0
 16 17  1  6  0  0  0
 16 23  1  0  0  0  0
 28 11  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  1  0  0  0  0
 11 48  1  6  0  0  0
 16 18  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
 12 49  1  1  0  0  0
 28 29  1  1  0  0  0
 25 66  1  6  0  0  0
 12 25  1  0  0  0  0
 23 24  1  1  0  0  0
 27 26  1  0  0  0  0
  5  4  2  0  0  0  0
 11 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 43  1  6  0  0  0
  6 39  1  1  0  0  0
  5 38  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 14 52  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 17 54  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 19 57  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 20 58  1  0  0  0  0
 15 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
  4 37  1  0  0  0  0
  2 33  1  6  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -5.8232   -5.8657   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -5.2783   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105   -6.3990   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -4.1613   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -4.1100   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9386    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0809   -3.4404    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.3222    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8235   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6374   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -0.6355   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471    0.6399   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693    1.0915   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.2832   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220    3.4727   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.0061    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    0.8688   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.1716    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    2.8401    1.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6810    4.0004    1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.3828    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    1.2646    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    1.6182    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2626    2.7797    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3682    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4458   -0.1971    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.3984    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.0886    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.0350    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -6.3382    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -5.0900   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -6.6235   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -4.8222   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -7.1277   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -6.0039   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -6.9379   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -3.3118   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -4.9379   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.1769    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.6078    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0663    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.0355    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -3.1192   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.6279   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.4999   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.2952   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.7613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4313   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4449    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2508   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.3648   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.4339   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.5818   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.1227   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.1049    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.3829   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    2.0580    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    3.7773    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    3.2390    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0391    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0524    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3480    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.5490    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.9895    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7172    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.4440    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.5830    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.5278    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6889    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2507    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.9178    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.3848    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.1845    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 25 23  1  0
 16 14  1  0
 14 13  1  0
  8 28  1  0
 16 17  1  6
 16 23  1  0
 28 11  1  0
  8  6  1  0
  6  5  1  0
 25 26  1  0
 11 48  1  6
 16 18  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 12 11  1  0
 19 20  1  0
  6  7  1  0
 14 15  1  0
 28 27  1  0
 12 49  1  1
 28 29  1  1
 25 66  1  6
 12 25  1  0
 23 24  1  1
 27 26  1  0
  5  4  2  0
 11 10  1  0
  4  2  1  0
 10  9  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 43  1  6
  6 39  1  1
  5 38  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 14 52  1  6
 13 50  1  0
 13 51  1  0
 17 54  1  0
 22 61  1  0
 22 62  1  0
 21 59  1  0
 21 60  1  0
 19 57  1  6
 18 55  1  0
 18 56  1  0
 20 58  1  0
 15 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
  4 37  1  0
  2 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
M  END


  Mrv1652306212100153D          

 73 76  0  0  0  0            999 V2000
   -5.8232   -5.8657   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -5.2783   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105   -6.3990   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -4.1613   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -4.1100   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9386    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0809   -3.4404    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.3222    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8235   -1.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6374   -1.6722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5489   -0.6355   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471    0.6399   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693    1.0915   -1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881    2.2832   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220    3.4727   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.0061    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    0.8688   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.1716    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9047    2.8401    1.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6810    4.0004    1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.3828    2.8475 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1626    1.2646    2.5728 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1534    1.6182    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2626    2.7797    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3682    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4458   -0.1971    2.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5593   -1.3984    1.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3648   -1.0886    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.0350    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -6.3382    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -5.0900   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -6.6235   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -4.8222   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -7.1277   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -6.0039   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -6.9379   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -3.3118   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -4.9379   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.1769    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.6078    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0663    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.0355    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -3.1192   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.6279   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.4999   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.2952   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.7613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4313   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4449    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2508   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.3648   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.4339   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.5818   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.1227   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.1049    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.3829   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    2.0580    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    3.7773    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    3.2390    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0391    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0524    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3480    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.5490    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.9895    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7172    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.4440    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.5830    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.5278    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6889    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2507    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.9178    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.3848    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.1845    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 25 23  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
  8 28  1  0  0  0  0
 16 17  1  6  0  0  0
 16 23  1  0  0  0  0
 28 11  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  1  0  0  0  0
 11 48  1  6  0  0  0
 16 18  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
 12 49  1  1  0  0  0
 28 29  1  1  0  0  0
 25 66  1  6  0  0  0
 12 25  1  0  0  0  0
 23 24  1  1  0  0  0
 27 26  1  0  0  0  0
  5  4  2  0  0  0  0
 11 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 43  1  6  0  0  0
  6 39  1  1  0  0  0
  5 38  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 14 52  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 17 54  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 19 57  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 20 58  1  0  0  0  0
 15 53  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
  4 37  1  0  0  0  0
  2 33  1  6  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3/b7-6+/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
GMAUEXPAYZYHFY-HLNVTEJASA-N

> <FORMULA>
C26H44O3

> <MOLECULAR_WEIGHT>
404.635

> <EXACT_MASS>
404.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70389316954443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8-triol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.404980812333332

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005070630262

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.287487904373233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
119.12809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -5.8232   -5.8657   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -5.2783   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105   -6.3990   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -4.1613   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -4.1100   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9386    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0809   -3.4404    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.3222    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8235   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6374   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -0.6355   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471    0.6399   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693    1.0915   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.2832   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220    3.4727   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.0061    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    0.8688   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.1716    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    2.8401    1.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6810    4.0004    1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.3828    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    1.2646    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    1.6182    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2626    2.7797    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3682    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4458   -0.1971    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.3984    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.0886    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.0350    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -6.3382    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -5.0900   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -6.6235   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -4.8222   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -7.1277   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -6.0039   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -6.9379   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -3.3118   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -4.9379   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.1769    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.6078    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0663    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.0355    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -3.1192   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.6279   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.4999   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.2952   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.7613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4313   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4449    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2508   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.3648   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.4339   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.5818   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.1227   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.1049    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.3829   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    2.0580    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    3.7773    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    3.2390    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0391    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0524    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3480    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.5490    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.9895    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7172    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.4440    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.5830    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.5278    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6889    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2507    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.9178    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.3848    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.1845    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 25 23  1  0
 16 14  1  0
 14 13  1  0
  8 28  1  0
 16 17  1  6
 16 23  1  0
 28 11  1  0
  8  6  1  0
  6  5  1  0
 25 26  1  0
 11 48  1  6
 16 18  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 12 11  1  0
 19 20  1  0
  6  7  1  0
 14 15  1  0
 28 27  1  0
 12 49  1  1
 28 29  1  1
 25 66  1  6
 12 25  1  0
 23 24  1  1
 27 26  1  0
  5  4  2  0
 11 10  1  0
  4  2  1  0
 10  9  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 43  1  6
  6 39  1  1
  5 38  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 14 52  1  6
 13 50  1  0
 13 51  1  0
 17 54  1  0
 22 61  1  0
 22 62  1  0
 21 59  1  0
 21 60  1  0
 19 57  1  6
 18 55  1  0
 18 56  1  0
 20 58  1  0
 15 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
  4 37  1  0
  2 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.823  -5.866  -0.879  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.590  -5.278  -1.570  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.611  -6.399  -1.928  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.019  -4.161  -0.723  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.804  -4.110  -0.152  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.309  -2.939   0.679  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.081  -3.440   2.105  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.042  -2.322   0.032  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.315  -1.823  -1.419  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.375  -0.637  -1.672  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.549  -0.636  -0.463  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.347   0.640  -0.158  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.169   1.091  -1.377  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.088   2.283  -1.078  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.322   3.473  -0.925  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.986   2.006   0.156  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.819   0.869  -0.189  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.950   3.172   0.440  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.905   2.840   1.589  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.681   4.000   1.882  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.172   2.383   2.848  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.163   1.265   2.573  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.153   1.618   1.437  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.263   2.780   1.958  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.260   0.368   1.081  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.446  -0.197   2.272  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.559  -1.398   1.895  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.365  -1.089   0.704  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.422  -0.035   1.116  0.00  0.00           C+0
HETATM   30  H   UNK     0      -5.560  -6.338   0.074  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.570  -5.090  -0.676  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.298  -6.624  -1.512  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.918  -4.822  -2.513  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.087  -7.128  -2.593  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.732  -6.004  -2.450  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.268  -6.938  -1.037  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.689  -3.312  -0.585  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.108  -4.938  -0.267  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.099  -2.177   0.717  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.976  -2.608   2.805  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.184  -4.066   2.174  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.932  -4.035   2.458  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.285  -3.119  -0.040  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.125  -2.628  -2.139  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.353  -1.500  -1.554  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.946   0.295  -1.744  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.175  -0.761  -2.611  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.290  -1.431  -0.648  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.642   1.445   0.070  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.774   0.251  -1.740  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.485   1.365  -2.190  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.728   2.434  -1.957  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.779   3.582  -1.724  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.373   1.123  -0.949  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.415   4.105   0.648  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.559   3.383  -0.450  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.604   2.058   1.271  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.269   3.777   2.624  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.675   3.239   3.320  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.904   2.039   3.589  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.633   1.052   3.509  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.710   0.348   2.318  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.856   2.549   2.949  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.409   2.990   1.312  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.814   3.717   2.066  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.945  -0.444   0.795  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.818   0.583   2.713  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.127  -0.528   3.064  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.015  -1.689   2.779  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.208  -2.251   1.654  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.977   0.918   1.414  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.009  -0.385   1.972  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.128   0.185   0.309  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3   33                                             
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6    8    5    7   39                                             
CONECT    7    6   40   41   42                                             
CONECT    8   28    6    9   43                                             
CONECT    9   10    8   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   28   48   12   10                                             
CONECT   12   13   11   49   25                                             
CONECT   13   12   14   50   51                                             
CONECT   14   16   13   15   52                                             
CONECT   15   14   53                                                       
CONECT   16   14   17   23   18                                             
CONECT   17   16   54                                                       
CONECT   18   16   19   55   56                                             
CONECT   19   21   18   20   57                                             
CONECT   20   19   58                                                       
CONECT   21   22   19   59   60                                             
CONECT   22   23   21   61   62                                             
CONECT   23   25   16   22   24                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   66   12                                             
CONECT   26   25   27   67   68                                             
CONECT   27   28   26   69   70                                             
CONECT   28    8   11   27   29                                             
CONECT   29   28   71   72   73                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
   -5.8232   -5.8657   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -5.2783   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105   -6.3990   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192   -4.1613   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -4.1100   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9386    0.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0809   -3.4404    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.3222    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3149   -1.8235   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6374   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -0.6355   -0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3471    0.6399   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1693    1.0915   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.2832   -1.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3220    3.4727   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.0061    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8193    0.8688   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    3.1716    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    2.8401    1.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6810    4.0004    1.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.3828    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    1.2646    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    1.6182    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2626    2.7797    1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3682    1.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4458   -0.1971    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -1.3984    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648   -1.0886    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.0350    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -6.3382    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -5.0900   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -6.6235   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -4.8222   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -7.1277   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -6.0039   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -6.9379   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -3.3118   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076   -4.9379   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.1769    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -2.6078    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -4.0663    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -4.0355    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -3.1192   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.6279   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.4999   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    0.2952   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.7613   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.4313   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.4449    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.2508   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.3648   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.4339   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.5818   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    1.1227   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.1049    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    3.3829   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    2.0580    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    3.7773    2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    3.2390    3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.0391    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0524    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.3480    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.5490    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.9895    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7172    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.4440    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.5830    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.5278    3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.6889    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2507    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.9178    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.3848    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.1845    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 25 23  1  0
 16 14  1  0
 14 13  1  0
  8 28  1  0
 16 17  1  6
 16 23  1  0
 28 11  1  0
  8  6  1  0
  6  5  1  0
 25 26  1  0
 11 48  1  6
 16 18  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 12 11  1  0
 19 20  1  0
  6  7  1  0
 14 15  1  0
 28 27  1  0
 12 49  1  1
 28 29  1  1
 25 66  1  6
 12 25  1  0
 23 24  1  1
 27 26  1  0
  5  4  2  0
 11 10  1  0
  4  2  1  0
 10  9  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 27 69  1  0
 27 70  1  0
 26 67  1  0
 26 68  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 43  1  6
  6 39  1  1
  5 38  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 14 52  1  6
 13 50  1  0
 13 51  1  0
 17 54  1  0
 22 61  1  0
 22 62  1  0
 21 59  1  0
 21 60  1  0
 19 57  1  6
 18 55  1  0
 18 56  1  0
 20 58  1  0
 15 53  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
  4 37  1  0
  2 33  1  6
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₃

Average Mass

404.6350 Da

Monoisotopic Mass

404.32905 Da

IUPAC Name

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8-triol

Traditional Name

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3/b7-6+/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1

InChI Key

GMAUEXPAYZYHFY-HLNVTEJASA-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
Carijoa sp.	JEOL database	Sung, P.-J., et al, Chem. Pharm. Bull. 58, 1240 (2010)
Subergorgia suberosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

3-beta-hydroxysteroids

Alternative Parents

Substituents

3-beta-hydroxysteroid
6-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.23	ALOGPS
logP	4.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	119.13 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	4	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

27025057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46930298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sung PJ, Liu CY: New 3beta,5alpha,6beta-trihydroxysteroids from the octocorals Bebryce sp. (Plexauridae) and Carijoa sp. (Clavulariidae). Chem Pharm Bull (Tokyo). 2010 Sep;58(9):1240-2. doi: 10.1248/cpb.58.1240. [PubMed:20823608 ]
Sung, P.-J., et al. (2010). Sung, P.-J., et al, Chem. Pharm. Bull. 58, 1240 (2010). Chem. Pharm. Bull..

Showing NP-Card for bebryceoid A (NP0039970)

MOL for NP0039970 (bebryceoid A)

3D MOL for NP0039970 (bebryceoid A)

3D SDF for NP0039970 (bebryceoid A)

3D-SDF for NP0039970 (bebryceoid A)

PDB for NP0039970 (bebryceoid A)

3D PDB for NP0039970 (bebryceoid A)

SMILES for NP0039970 (bebryceoid A)

INCHI for NP0039970 (bebryceoid A)

Structure for NP0039970 (bebryceoid A)

3D Structure for NP0039970 (bebryceoid A)