NP-MRD: Showing NP-Card for 24-methylenelanost-8-ene-3beta,22-diol (NP0038052)

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Record Information

Version

2.0

Created at

2021-06-20 20:50:22 UTC

Updated at

2021-06-30 00:10:37 UTC

NP-MRD ID

NP0038052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-methylenelanost-8-ene-3beta,22-diol

Provided By

JEOL Database JEOL Logo

Description

(2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 24-methylenelanost-8-ene-3beta,22-diol is found in Phellinus gilvus and Pisolithus arhizus. 24-methylenelanost-8-ene-3beta,22-diol was first documented in 2009 (Liu, H.-K., et al.). Based on a literature review very few articles have been published on (2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122503D          

 85 88  0  0  0  0            999 V2000
    0.1010   -1.2961   -7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.5441   -6.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7342   -5.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4058   -1.5456   -4.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5687   -1.8191   -5.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.8342   -3.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5218    0.5229   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.7147   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1141   -2.0957   -1.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2697   -2.0791   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5988    0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5432    0.0618   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.2437    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.9175    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.8464    1.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1539    1.3894   -0.4725 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0692   -0.1368   -0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4043   -0.7534   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.3366    3.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1528    0.8744    3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.8745    3.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932    3.3238    5.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5731    2.6916    5.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5788    3.1769    7.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.1359    5.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4703    0.5309    6.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.6705    6.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.6778    4.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2455   -2.6020   -5.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8203   -4.0060   -6.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6850   -1.4620   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.8726   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7715   -2.2621   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.6919    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.5203   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2644   -0.3176   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.1370    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.3481    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2063    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.3764    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2433    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4163    5.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    3.1099    5.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    3.0603    5.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.0226    7.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.6780    7.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.9896    6.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.5484    6.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0942    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.4175    6.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.9841    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.0328    3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.2838    4.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.3347    4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.2458    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.2123    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9569   -1.2708   -6.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1787   -4.2498   -6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 11 12  1  6  0  0  0
 19 28  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 17 11  1  0  0  0  0
  2 31  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8 17  1  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  1  0  0  0
  8  9  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
 23 25  1  0  0  0  0
 19 20  1  1  0  0  0
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  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 29 30  1  0  0  0  0
  4  5  1  0  0  0  0
 30 13  1  0  0  0  0
 25 26  1  1  0  0  0
 14 13  2  0  0  0  0
 25 27  1  0  0  0  0
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  2  1  2  3  0  0  0
  6 40  1  1  0  0  0
  4 38  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 31 79  1  1  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    0.1010   -1.2961   -7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.5441   -6.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7342   -5.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.5456   -4.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5687   -1.8191   -5.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.8342   -3.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5218    0.5229   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.7147   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1141   -2.0957   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -2.0791   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5988    0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5432    0.0618   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.2437    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.9175    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.8464    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.3894   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.1368   -0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4043   -0.7534   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.3366    3.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1528    0.8744    3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.8745    3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    3.3238    5.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    2.6916    5.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5788    3.1769    7.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.1359    5.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4703    0.5309    6.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.6705    6.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.6778    4.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4244   -0.8448    4.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -1.2009    2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7111    2.8286    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.7893   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.8635   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5813    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.8358   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.3176   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.1370    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.3481    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2063    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.3764    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2433    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4163    5.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    3.1099    5.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    3.0603    5.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.0226    7.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.6780    7.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.9896    6.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.5484    6.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0942    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.4175    6.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.9841    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.0328    3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.2838    4.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.3347    4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.2458    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.2123    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.6174   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.2708   -6.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -2.9878   -6.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -2.3029   -7.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.1068   -7.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -4.7564   -5.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -4.2498   -6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 11 12  1  6
 19 28  1  0
 23 24  1  0
 14 15  1  0
 13 11  1  0
 17 16  1  0
 16 15  1  0
 22 23  1  0
 22 21  1  0
 17 11  1  0
  2 31  1  0
  4  3  1  0
 11 10  1  0
 10  9  1  0
  8 17  1  0
 31 32  1  0
 17 18  1  1
  8  9  1  0
  6  4  1  0
  3  2  1  0
  8  6  1  0
 23 25  1  0
 19 20  1  1
 19 14  1  0
  6  7  1  0
 28 29  1  0
 31 33  1  0
 29 30  1  0
  4  5  1  0
 30 13  1  0
 25 26  1  1
 14 13  2  0
 25 27  1  0
 25 28  1  0
  2  1  2  3
  6 40  1  1
  4 38  1  1
  3 36  1  0
  3 37  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
 24 67  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 21 62  1  0
 21 63  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 16 54  1  0
 16 55  1  0
 15 52  1  0
 15 53  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 10 47  1  0
 10 48  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  8 44  1  6
  9 45  1  0
  9 46  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
  5 39  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306202122503D          

 85 88  0  0  0  0            999 V2000
    0.1010   -1.2961   -7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.5441   -6.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7342   -5.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4058   -1.5456   -4.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5687   -1.8191   -5.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.8342   -3.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5218    0.5229   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.7147   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1141   -2.0957   -1.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2697   -2.0791   -0.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5988    0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5432    0.0618   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.2437    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.9175    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    1.8464    1.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1539    1.3894   -0.4725 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0692   -0.1368   -0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4043   -0.7534   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    1.3366    3.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1528    0.8744    3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    2.8745    3.7180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932    3.3238    5.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5731    2.6916    5.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5788    3.1769    7.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    1.1359    5.8774 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4703    0.5309    6.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.6705    6.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.6778    4.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4244   -0.8448    4.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6401   -1.2009    2.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2455   -2.6020   -5.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6437   -2.2702   -6.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -4.0060   -6.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.8500   -8.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.5253   -7.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.1454   -5.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.3586   -4.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -2.5232   -4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.2397   -5.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.4620   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.8726   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    1.2854   -3.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.4601   -4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.0824   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.9263   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -2.2621   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.6919    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -2.5203   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.1385    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.0782   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -0.3770    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    2.0034    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    2.8286    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.7893   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.8635   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5813    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.8358   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.3176   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.1370    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.3481    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2063    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.3764    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2433    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4163    5.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    3.1099    5.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    3.0603    5.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.0226    7.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.6780    7.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.9896    6.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.5484    6.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0942    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.4175    6.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.9841    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.0328    3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.2838    4.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.3347    4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.2458    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.2123    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.6174   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.2708   -6.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -2.9878   -6.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -2.3029   -7.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.1068   -7.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -4.7564   -5.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -4.2498   -6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 11 12  1  6  0  0  0
 19 28  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 17 11  1  0  0  0  0
  2 31  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8 17  1  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  1  0  0  0
  8  9  1  0  0  0  0
  6  4  1  0  0  0  0
  3  2  1  0  0  0  0
  8  6  1  0  0  0  0
 23 25  1  0  0  0  0
 19 20  1  1  0  0  0
 19 14  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 29 30  1  0  0  0  0
  4  5  1  0  0  0  0
 30 13  1  0  0  0  0
 25 26  1  1  0  0  0
 14 13  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2  1  2  3  0  0  0
  6 40  1  1  0  0  0
  4 38  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 31 79  1  1  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 24 67  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 28 74  1  6  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
  8 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  5 39  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-27,32-33H,3,10-18H2,1-2,4-9H3/t21-,22+,25+,26-,27-,29+,30+,31-/m0/s1

> <INCHI_KEY>
MUAAHBHDDFOPCS-RYDGGTMASA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.365808321817305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
6.742860490666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.718990973040906

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4683123471626408

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
139.61329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    0.1010   -1.2961   -7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.5441   -6.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3810   -0.3770    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    2.0034    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    2.8286    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.7893   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.8635   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5813    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.8358   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.3176   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    1.1370    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.3481    3.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.2063    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.3764    3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2433    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4163    5.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    3.1099    5.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    3.0603    5.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    3.0226    7.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.6780    7.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.9896    6.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -0.5484    6.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.0942    7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.4175    6.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    0.9841    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.0328    3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.2838    4.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -1.3347    4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.2458    2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.2123    2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.6174   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.2708   -6.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -2.9878   -6.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -2.3029   -7.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -4.1068   -7.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -4.7564   -5.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -4.2498   -6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 11 12  1  6
 19 28  1  0
 23 24  1  0
 14 15  1  0
 13 11  1  0
 17 16  1  0
 16 15  1  0
 22 23  1  0
 22 21  1  0
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  4  3  1  0
 11 10  1  0
 10  9  1  0
  8 17  1  0
 31 32  1  0
 17 18  1  1
  8  9  1  0
  6  4  1  0
  3  2  1  0
  8  6  1  0
 23 25  1  0
 19 20  1  1
 19 14  1  0
  6  7  1  0
 28 29  1  0
 31 33  1  0
 29 30  1  0
  4  5  1  0
 30 13  1  0
 25 26  1  1
 14 13  2  0
 25 27  1  0
 25 28  1  0
  2  1  2  3
  6 40  1  1
  4 38  1  1
  3 36  1  0
  3 37  1  0
 31 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
 24 67  1  0
 22 64  1  0
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 23 66  1  6
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 12 49  1  0
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 10 47  1  0
 10 48  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  8 44  1  6
  9 45  1  0
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 20 59  1  0
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  7 41  1  0
  7 42  1  0
  7 43  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
  5 39  1  0
 26 68  1  0
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 27 71  1  0
 27 72  1  0
 27 73  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.101  -1.296  -7.623  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.225  -1.544  -6.342  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.393  -0.734  -5.210  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.406  -1.546  -4.373  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.569  -1.819  -5.170  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.882  -0.834  -3.071  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.522   0.523  -3.398  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.750  -0.715  -2.008  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.114  -2.096  -1.670  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.270  -2.079  -0.179  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.195  -0.599   0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.543   0.062  -0.199  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.032  -0.244   1.703  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.579   0.918   2.055  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.195   1.846   1.002  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.154   1.389  -0.473  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.069  -0.137  -0.593  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.404  -0.753  -0.070  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.734   1.337   3.543  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.153   0.874   3.952  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.633   2.874   3.718  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.593   3.324   5.175  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.573   2.692   5.926  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.579   3.177   7.268  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.580   1.136   5.877  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.470   0.531   6.832  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.961   0.671   6.422  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.430   0.678   4.378  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.424  -0.845   4.172  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.640  -1.201   2.701  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.246  -2.602  -5.940  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.644  -2.270  -6.468  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.820  -4.006  -6.378  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.344  -1.850  -8.445  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.819  -0.525  -7.889  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.895   0.145  -5.633  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.424  -0.359  -4.585  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.987  -2.523  -4.116  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.258  -2.240  -5.991  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.685  -1.462  -2.661  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.147   0.873  -2.574  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.763   1.285  -3.602  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.179   0.460  -4.271  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.027  -0.082  -2.452  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.805  -2.926  -1.851  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.772  -2.262  -2.294  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.441  -2.692   0.388  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.260  -2.520  -0.023  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.566   1.139   0.001  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.777  -0.078  -1.258  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.381  -0.377   0.358  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.249   2.003   1.262  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.711   2.829   1.050  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.039   1.789  -0.977  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.303   1.863  -0.976  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.569  -0.581   0.997  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.456  -1.836  -0.224  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.264  -0.318  -0.589  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.412   1.137   4.976  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.919   1.348   3.326  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.289  -0.206   3.842  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.480   3.376   3.235  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.273   3.243   3.218  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.494   4.416   5.214  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.542   3.110   5.678  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.501   3.060   5.470  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.301   3.023   7.652  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.180   0.678   7.880  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.453   0.990   6.730  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.579  -0.548   6.690  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.164   1.094   7.412  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.014  -0.418   6.529  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.776   0.984   5.759  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.360   1.033   3.900  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.517  -1.284   4.520  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.213  -1.335   4.751  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.721  -1.246   2.515  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.250  -2.212   2.543  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.317  -2.617  -4.845  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.957  -1.271  -6.146  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.378  -2.988  -6.086  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.686  -2.303  -7.562  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.804  -4.107  -7.468  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.516  -4.756  -5.987  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.179  -4.250  -6.000  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2   31    3    1                                                  
CONECT    3    4    2   36   37                                             
CONECT    4    3    6    5   38                                             
CONECT    5    4   39                                                       
CONECT    6    4    8    7   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8   17    9    6   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   12   13   17   10                                             
CONECT   12   11   49   50   51                                             
CONECT   13   11   30   14                                                  
CONECT   14   15   19   13                                                  
CONECT   15   14   16   52   53                                             
CONECT   16   17   15   54   55                                             
CONECT   17   16   11    8   18                                             
CONECT   18   17   56   57   58                                             
CONECT   19   21   28   20   14                                             
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   62   63                                             
CONECT   22   23   21   64   65                                             
CONECT   23   24   22   25   66                                             
CONECT   24   23   67                                                       
CONECT   25   23   26   27   28                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   71   72   73                                             
CONECT   28   19   29   25   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   13   77   78                                             
CONECT   31    2   32   33   79                                             
CONECT   32   31   80   81   82                                             
CONECT   33   31   83   84   85                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    0.1010   -1.2961   -7.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.5441   -6.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.7342   -5.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.5456   -4.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5687   -1.8191   -5.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.8342   -3.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5218    0.5229   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.7147   -2.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1141   -2.0957   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5793    0.9175    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
24-Methylenelanost-8-ene-3b,22-diol	Generator
24-Methylenelanost-8-ene-3β,22-diol	Generator

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

(2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,7R,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-27,32-33H,3,10-18H2,1-2,4-9H3/t21-,22+,25+,26-,27-,29+,30+,31-/m0/s1

InChI Key

MUAAHBHDDFOPCS-RYDGGTMASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Fuscoporia gilva	JEOL database	Liu, H.-K., et al, Phytochemistry 70, 558 (2009)
Pisolithus arhizus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
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	6.5	ALOGPS
logP	6.74	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.61 m³·mol⁻¹	ChemAxon
Polarizability	57.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

78438657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102507972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H.-K., et al. (2009). Liu, H.-K., et al, Phytochemistry 70, 558 (2009). Phytochem..

Showing NP-Card for 24-methylenelanost-8-ene-3beta,22-diol (NP0038052)

MOL for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

3D MOL for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

3D SDF for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

3D-SDF for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

PDB for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

3D PDB for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

SMILES for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

INCHI for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

Structure for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)

3D Structure for NP0038052 (24-methylenelanost-8-ene-3beta,22-diol)