NP-MRD: Showing NP-Card for Stoloniferone S (NP0007593)

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Record Information

Version

2.0

Created at

2020-12-09 04:25:55 UTC

Updated at

2021-07-15 16:58:00 UTC

NP-MRD ID

NP0007593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stoloniferone S

Provided By

NPAtlas

Description

Stoloniferone S belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Stoloniferone S is found in Clavularia viridis. Based on a literature review very few articles have been published on Stoloniferone S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 80 84  0  0  0  0            999 V2000
   -6.5636    1.5401    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    0.0276    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6706   -0.5801   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.4592    1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -1.9506    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.0517    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995   -0.5246    1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2200   -1.0818    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8773   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7681   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.0833   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    1.5313   -0.6177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0367    2.0814   -0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8706    0.8975   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393    1.0512   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    1.8580   -1.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831    1.3918   -1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610    2.4981   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.4165   -0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4230   -0.7617   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9140   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.0678    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.2896    0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   -1.7323    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -1.1386    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.9079    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.0370    0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1779    1.1129    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.3263   -0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -1.3935    0.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6638   -2.6212   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.4354   -0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0510   -0.1290   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977    0.1812    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129    2.0137    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    1.9898   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.7347   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -0.1027    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    0.0279   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -0.4403   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -1.6475   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -0.0370    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   -2.3350    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -2.1218    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -2.5049    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.9521    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1436    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.3217    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -2.1069    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.8816   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.8989   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.5132   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2594   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0326   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    1.9403    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8732   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6206   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.7907    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.5219   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.5962    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    2.9451   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9428   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.9474   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8921   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.4985   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8888   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.3888    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -2.0262    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -1.4432    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1013    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.0592    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.9353    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6176   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -1.4455    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.3838    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.6708   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.2386    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.3345    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.6669    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.0928    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
  8  6  1  0  0  0  0
 33 11  1  0  0  0  0
 33 14  1  0  0  0  0
 29 15  1  0  0  0  0
 27 19  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
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  6  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  1  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
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 15 60  1  1  0  0  0
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 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.5636    1.5401    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    0.0276    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6706   -0.5801   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.4592    1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -1.9506    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.0517    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995   -0.5246    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.0818    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8773   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7681   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.0833   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    1.5313   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    2.0814   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.8975   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393    1.0512   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    1.8580   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.3918   -1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0837    0.4165   -0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4230   -0.7617   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9810    0.0678    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.2896    0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   -1.7323    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0510   -0.1290   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977    0.1812    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0959    2.9451   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9428   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.9474   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8921   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.4985   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9122    0.3888    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -2.0262    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -1.4432    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1013    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.0592    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.9353    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6176   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -1.4455    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.3838    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.6708   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.2386    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.3345    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.6669    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.0928    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
  8  6  1  0
 33 11  1  0
 33 14  1  0
 29 15  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  6
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  6
 18 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  1
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END


  Mrv1652307012119523D          

 80 84  0  0  0  0            999 V2000
   -6.5636    1.5401    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    0.0276    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6706   -0.5801   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.4592    1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -1.9506    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.0517    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995   -0.5246    1.8602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2200   -1.0818    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8773   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7681   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.0833   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    1.5313   -0.6177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0367    2.0814   -0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8706    0.8975   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393    1.0512   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    1.8580   -1.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831    1.3918   -1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610    2.4981   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.4165   -0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4230   -0.7617   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9140   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.0678    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.2896    0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   -1.7323    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -1.1386    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.9079    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.0370    0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1779    1.1129    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.3263   -0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -1.3935    0.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6638   -2.6212   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.4354   -0.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0510   -0.1290   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977    0.1812    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129    2.0137    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    1.9898   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.7347   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -0.1027    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    0.0279   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -0.4403   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -1.6475   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -0.0370    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   -2.3350    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -2.1218    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -2.5049    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.9521    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1436    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.3217    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -2.1069    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.8816   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.8989   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.5132   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2594   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0326   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    1.9403    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8732   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6206   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.7907    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.5219   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.5962    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    2.9451   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9428   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.9474   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8921   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.4985   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8888   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.3888    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -2.0262    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -1.4432    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1013    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.0592    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.9353    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6176   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -1.4455    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.3838    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.6708   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.2386    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.3345    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.6669    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.0928    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
  8  6  1  0  0  0  0
 33 11  1  0  0  0  0
 33 14  1  0  0  0  0
 29 15  1  0  0  0  0
 27 19  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
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  6  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  1  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  6  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  6  0  0  0
 18 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  1  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  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
M  END
> <DATABASE_ID>
NP0007593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C([H])[C@]2(O[H])[C@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])[C@]2(C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O5/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29(34)10-9-22(30)26(33)28(29,6)25(19)23(31)13-27(20,21)5/h9-10,14-25,30-32,34H,7-8,11-13H2,1-6H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28+,29+/m1/s1

> <INCHI_KEY>
VLHHDCPLZKAFIF-SEQHCROOSA-N

> <FORMULA>
C29H46O5

> <MOLECULAR_WEIGHT>
474.682

> <EXACT_MASS>
474.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46143578690723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-4,7,8,17-tetrahydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.7265255726666675

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.462529931819748

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.183602534843127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8497080201345577

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
132.81569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-4,7,8,17-tetrahydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -6.5636    1.5401    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    0.0276    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6706   -0.5801   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.4592    1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -1.9506    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.0517    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995   -0.5246    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.0818    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8773   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7681   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.0833   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    1.5313   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    2.0814   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.8975   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393    1.0512   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    1.8580   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.3918   -1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610    2.4981   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.4165   -0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4230   -0.7617   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9140   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.0678    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.2896    0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   -1.7323    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -1.1386    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.9079    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.0370    0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1779    1.1129    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.3263   -0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -1.3935    0.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6638   -2.6212   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.4354   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.1290   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977    0.1812    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129    2.0137    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5527    1.9898   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.7347   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -0.1027    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    0.0279   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -0.4403   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4763   -1.6475   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367   -0.0370    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   -2.3350    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -2.1218    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -2.5049    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.9521    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.1436    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.3217    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -2.1069    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.8816   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.8989   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.5132   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2594   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0326   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    1.9403    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8732   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6206   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.7907    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.5219   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.5962    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    2.9451   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9428   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.9474   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8921   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.4985   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8888   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.3888    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -2.0262    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -1.4432    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1013    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.0592    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.9353    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6176   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -1.4455    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.3838    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.6708   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.2386    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.3345    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.6669    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.0928    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
  8  6  1  0
 33 11  1  0
 33 14  1  0
 29 15  1  0
 27 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  5 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  0
  7 48  1  0
  8 49  1  1
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  6
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  6
 18 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  6
 24 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  1
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.564   1.540   0.084  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.710   0.028   0.252  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.671  -0.580  -1.103  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.687  -0.459   1.224  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.828  -1.951   1.395  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.293  -0.052   0.881  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.200  -0.525   1.860  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.220  -1.082   0.529  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.318  -0.877  -0.593  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.237  -0.768  -1.832  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.260   0.083  -0.708  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.472   1.531  -0.618  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.037   2.081  -0.750  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.871   0.898  -0.825  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.239   1.051  -0.364  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.043   1.858  -1.345  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.383   1.392  -1.704  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.261   2.498  -1.843  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.084   0.417  -0.828  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.423  -0.762  -1.504  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.353   0.914  -0.253  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.981   0.068   0.579  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.367  -1.290   0.862  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.987  -1.732   2.033  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.897  -1.139   1.043  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.294  -1.908   1.735  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.218  -0.037   0.362  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.178   1.113   1.360  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.894  -0.326  -0.265  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.082  -1.393   0.339  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.664  -2.621  -0.099  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.697  -1.435  -0.286  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.051  -0.129  -0.020  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.098   0.181   1.433  0.00  0.00           C+0
HETATM   35  H   UNK     0      -6.113   2.014   0.972  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.553   1.990  -0.139  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.883   1.735  -0.784  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.750  -0.103   0.666  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.020   0.028  -1.789  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.701  -0.440  -1.553  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.476  -1.648  -1.166  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.937  -0.037   2.254  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.214  -2.335   2.238  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.896  -2.122   1.721  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.698  -2.505   0.472  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.207   0.952   0.434  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.598  -1.144   2.721  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.650   0.322   2.257  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.718  -2.107   0.462  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.809  -1.882  -0.807  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.602  -0.899  -2.757  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.029  -1.513  -1.817  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.644   0.259  -1.914  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.936  -0.033  -1.816  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.860   1.940   0.301  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.095   1.873  -1.486  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.022   2.621  -1.717  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.209   2.791   0.037  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.850   0.522  -1.870  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.252   1.596   0.601  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.096   2.945  -1.032  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.435   1.943  -2.299  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.384   0.947  -2.745  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.175   2.892  -2.744  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.809  -1.498  -1.387  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.777   1.889  -0.466  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.912   0.389   1.022  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.616  -2.026   0.078  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.933  -1.443   2.012  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.187   2.101   0.908  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.151   1.059   1.940  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.409   0.935   2.134  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.995  -0.618  -1.361  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.045  -1.446   1.434  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.251  -3.384   0.373  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.827  -1.671  -1.361  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.130  -2.239   0.249  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.127   0.335   1.784  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.314  -0.667   2.014  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.457   1.093   1.724  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5    6   42                                             
CONECT    5    4   43   44   45                                             
CONECT    6    4    7    8   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9    6   49                                             
CONECT    9    8   10   11   50                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   33   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   15   33   59                                             
CONECT   15   14   16   29   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   19   63                                             
CONECT   18   17   64                                                       
CONECT   19   17   20   21   27                                             
CONECT   20   19   65                                                       
CONECT   21   19   22   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   25   68                                             
CONECT   24   23   69                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   19                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   15   73                                             
CONECT   30   29   31   32   74                                             
CONECT   31   30   75                                                       
CONECT   32   30   33   76   77                                             
CONECT   33   32   34   11   14                                             
CONECT   34   33   78   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
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
   -6.5636    1.5401    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104    0.0276    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6706   -0.5801   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -0.4592    1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8281   -1.9506    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.0517    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1995   -0.5246    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.0818    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3178   -0.8773   -0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2374   -0.7681   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    0.0833   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    1.5313   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    2.0814   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.8975   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393    1.0512   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    1.8580   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.3918   -1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610    2.4981   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.4165   -0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4230   -0.7617   -1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9140   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    0.0678    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -1.2896    0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   -1.7323    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -1.1386    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.9079    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.0370    0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1779    1.1129    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.3263   -0.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0824   -1.3935    0.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6638   -2.6212   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.4354   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.1290   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0977    0.1812    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129    2.0137    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0291   -1.5132   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    0.2594   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0326   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    1.9403    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8732   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.6206   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.7907    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.5219   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.5962    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    2.9451   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.9428   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    0.9474   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8921   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.4985   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765    1.8888   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.3888    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -2.0262    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -1.4432    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    2.1013    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.0592    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    0.9353    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.6176   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -1.4455    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -3.3838    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.6708   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -2.2386    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.3345    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.6669    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    1.0928    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₅

Average Mass

474.6820 Da

Monoisotopic Mass

474.33452 Da

IUPAC Name

(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-4,7,8,17-tetrahydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

Traditional Name

(1S,2R,4R,7R,8R,10S,11S,14R,15R,17R)-4,7,8,17-tetrahydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-en-3-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C29H46O5/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29(34)10-9-22(30)26(33)28(29,6)25(19)23(31)13-27(20,21)5/h9-10,14-25,30-32,34H,7-8,11-13H2,1-6H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,27-,28+,29+/m1/s1

InChI Key

VLHHDCPLZKAFIF-SEQHCROOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clavularia viridis	NPAtlas	18291432

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

Pregnane-skeleton
2-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	2.95	ALOGPS
logP	3.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.82 m³·mol⁻¹	ChemAxon
Polarizability	55.46 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

NPAtlas ID

NPA018929

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048861

Chemspider ID

27023737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24865196

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stoloniferone S (NP0007593)

MOL for NP0007593 (Stoloniferone S)

3D MOL for NP0007593 (Stoloniferone S)

3D SDF for NP0007593 (Stoloniferone S)

3D-SDF for NP0007593 (Stoloniferone S)

PDB for NP0007593 (Stoloniferone S)

3D PDB for NP0007593 (Stoloniferone S)

SMILES for NP0007593 (Stoloniferone S)

INCHI for NP0007593 (Stoloniferone S)

Structure for NP0007593 (Stoloniferone S)

3D Structure for NP0007593 (Stoloniferone S)