NP-MRD: Showing NP-Card for Dyvariabilin H (NP0025488)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:07 UTC

Updated at

2021-06-29 23:50:29 UTC

NP-MRD ID

NP0025488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dyvariabilin H

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Dyvariabilin H is found in Dysoxylum variabile and Toona ciliata. It was first documented in 2001 (Liu H., et al.). Based on a literature review very few articles have been published on (1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 78 82  0  0  0  0            999 V2000
    0.8390   -4.0972   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -3.5547   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488   -4.6233    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.2340    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -6.2671    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5230   -6.4351    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -5.8786    1.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1753   -6.7993    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -4.4604    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.2286    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.7060    0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8271   -0.1666    0.8294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241    0.1686    0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2110    0.0936    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.5403    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6380    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.0259   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0045    4.0895   -0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    5.5509   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4362    6.2215   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    6.4813    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.4999   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    6.2354   -2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    4.5791   -1.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3411    3.1666   -1.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888    3.0717   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5092    3.3169    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.6317   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772    0.4481   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7344   -0.9578   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1911   -0.9676   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8355   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -3.4764   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.1477    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -5.1064   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -3.3888   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -4.8974    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.9603   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -7.1835    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -7.8284    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -6.8112    3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -6.4675    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -4.4295    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -3.9499    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -3.8927    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -2.4593    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.0438    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.0730    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.2198   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.2499    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1443    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.9284    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8173    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.5638    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.4597   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.6147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.6844   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    5.6368   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    7.2227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    6.3395   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.6094    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    6.1444    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    7.4809   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    4.5719   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    4.9806   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.5284   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7881   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.5908    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.2931    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.2430    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5200   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.4520   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.5737    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.4502   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.5528    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.9777   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1311   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.5895   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 15  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
 28 29  1  0  0  0  0
 15 13  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 24 25  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
  5  7  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  6  0  0  0
  7  8  1  1  0  0  0
 26 27  1  1  0  0  0
 24 22  1  0  0  0  0
 13 14  1  1  0  0  0
 26 28  1  0  0  0  0
 19 21  1  0  0  0  0
 18 17  1  0  0  0  0
 31 32  1  6  0  0  0
 10  2  1  0  0  0  0
 17 16  1  0  0  0  0
  7  9  1  0  0  0  0
 16 15  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  6  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 18 57  1  6  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 16 54  1  0  0  0  0
 28 71  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8390   -4.0972   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -3.5547   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488   -4.6233    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.2340    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -6.2671    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5230   -6.4351    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -5.8786    1.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1753   -6.7993    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -4.4604    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.2286    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.7060    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.1666    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.1686    0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2110    0.0936    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.5403    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6380    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.0259   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    4.0895   -0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    5.5509   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4362    6.2215   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    6.4813    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.4999   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    6.2354   -2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    4.5791   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    3.1666   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.0717   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5092    3.3169    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.6317   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772    0.4481   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.9578   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.9676   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8355   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -3.4764   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.1477    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -5.1064   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -3.3888   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -4.8974    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.9603   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -7.1835    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -7.8284    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -6.8112    3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -6.4675    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -4.4295    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -3.9499    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -3.8927    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -2.4593    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.0438    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.0730    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.2198   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.2499    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1443    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.9284    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8173    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.5638    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.4597   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.6147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.6844   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    5.6368   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    7.2227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    6.3395   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.6094    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    6.1444    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    7.4809   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    4.5719   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    4.9806   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.5284   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7881   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.5908    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.2931    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.2430    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5200   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.4520   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.5737    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.4502   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.5528    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.9777   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1311   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.5895   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 15  1  0
  3  4  2  0
  5  4  1  0
  2  3  1  0
 28 29  1  0
 15 13  1  0
 31 30  1  0
 30 29  1  0
 31 13  1  0
 24 25  1  0
 22 19  1  0
 19 18  1  0
 26 25  1  0
 26 18  1  0
 13 12  1  0
 12 11  1  0
 10 11  1  0
 10 31  1  0
  5  7  1  0
 22 23  2  0
  2  1  1  0
 19 20  1  6
  7  8  1  1
 26 27  1  1
 24 22  1  0
 13 14  1  1
 26 28  1  0
 19 21  1  0
 18 17  1  0
 31 32  1  6
 10  2  1  0
 17 16  1  0
  7  9  1  0
 16 15  2  0
  5  6  1  0
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  1 33  1  0
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  2 36  1  6
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 18 57  1  6
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 29 72  1  0
 29 73  1  0
 12 49  1  0
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 27 68  1  0
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 14 51  1  0
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 21 61  1  0
 21 62  1  0
 21 63  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END


  Mrv1652306192119363D          

 78 82  0  0  0  0            999 V2000
    0.8390   -4.0972   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -3.5547   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488   -4.6233    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.2340    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -6.2671    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5230   -6.4351    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -5.8786    1.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1753   -6.7993    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -4.4604    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.2286    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.7060    0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8271   -0.1666    0.8294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241    0.1686    0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2110    0.0936    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.5403    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6380    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.0259   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0045    4.0895   -0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    5.5509   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4362    6.2215   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    6.4813    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.4999   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    6.2354   -2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    4.5791   -1.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3411    3.1666   -1.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888    3.0717   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5092    3.3169    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.6317   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772    0.4481   -0.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7344   -0.9578   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1911   -0.9676   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8355   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -3.4764   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.1477    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -5.1064   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -3.3888   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -4.8974    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.9603   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -7.1835    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -7.8284    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -6.8112    3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -6.4675    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -4.4295    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -3.9499    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -3.8927    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -2.4593    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.0438    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.0730    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3191    0.2499    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1443    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.9284    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8173    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.5638    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.4597   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.6147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.6844   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    5.6368   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    7.2227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    6.3395   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.6094    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    6.1444    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    7.4809   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    4.5719   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    4.9806   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.5284   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7881   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.5908    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.2931    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.2430    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5200   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.4520   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.5737    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.4502   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.5528    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.9777   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1311   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.5895   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 15  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
 28 29  1  0  0  0  0
 15 13  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 24 25  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
  5  7  1  0  0  0  0
 22 23  2  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  6  0  0  0
  7  8  1  1  0  0  0
 26 27  1  1  0  0  0
 24 22  1  0  0  0  0
 13 14  1  1  0  0  0
 26 28  1  0  0  0  0
 19 21  1  0  0  0  0
 18 17  1  0  0  0  0
 31 32  1  6  0  0  0
 10  2  1  0  0  0  0
 17 16  1  0  0  0  0
  7  9  1  0  0  0  0
 16 15  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  6  0  0  0
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  4 38  1  0  0  0  0
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  8 40  1  0  0  0  0
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  8 42  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 18 57  1  6  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 16 54  1  0  0  0  0
 28 71  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  1  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])OC1(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([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3/b12-9+/t19-,20-,21-,23-,25-,28+,29-,30+/m0/s1

> <INCHI_KEY>
NHJZKKCNKMFNLM-VRWWYAQOSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.062849707241824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
7.129108616333332

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.91173349346188

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251974416454041

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
133.78909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8390   -4.0972   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -3.5547   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488   -4.6233    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.2340    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -6.2671    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5230   -6.4351    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -5.8786    1.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1753   -6.7993    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -4.4604    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.2286    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.7060    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.1666    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.1686    0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2110    0.0936    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.5403    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6380    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.0259   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    4.0895   -0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    5.5509   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4362    6.2215   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    6.4813    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.4999   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    6.2354   -2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    4.5791   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    3.1666   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.0717   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5092    3.3169    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.6317   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772    0.4481   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.9578   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.9676   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8355   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -3.4764   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.1477    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -5.1064   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -3.3888   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -4.8974    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.9603   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -7.1835    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -7.8284    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -6.8112    3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -6.4675    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -4.4295    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -3.9499    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -3.8927    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -2.4593    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -2.0438    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.0730    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.2198   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.2499    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.1443    2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.9284    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8173    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.5638    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.4597   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.6147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.6844   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    5.6368   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    7.2227   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    6.3395   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    6.6094    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    6.1444    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    7.4809   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    4.5719   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    4.9806   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.5284   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7881   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.5908    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.2931    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.2430    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5200   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.4520   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.5737    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.4502   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.5528    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.9777   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1311   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.5895   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 15  1  0
  3  4  2  0
  5  4  1  0
  2  3  1  0
 28 29  1  0
 15 13  1  0
 31 30  1  0
 30 29  1  0
 31 13  1  0
 24 25  1  0
 22 19  1  0
 19 18  1  0
 26 25  1  0
 26 18  1  0
 13 12  1  0
 12 11  1  0
 10 11  1  0
 10 31  1  0
  5  7  1  0
 22 23  2  0
  2  1  1  0
 19 20  1  6
  7  8  1  1
 26 27  1  1
 24 22  1  0
 13 14  1  1
 26 28  1  0
 19 21  1  0
 18 17  1  0
 31 32  1  6
 10  2  1  0
 17 16  1  0
  7  9  1  0
 16 15  2  0
  5  6  1  0
  7  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  4 38  1  0
  5 39  1  1
  8 40  1  0
  8 41  1  0
  8 42  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 18 57  1  6
 17 55  1  0
 17 56  1  0
 16 54  1  0
 28 71  1  6
 30 74  1  0
 30 75  1  0
 29 72  1  0
 29 73  1  0
 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  1
 20 58  1  0
 20 59  1  0
 20 60  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.839  -4.097  -0.742  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.540  -3.555  -0.359  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.249  -4.623   0.451  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.381  -5.234   0.064  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.098  -6.267   0.818  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.523  -6.435   0.718  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.041  -5.879   1.947  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.175  -6.799   3.120  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.474  -4.460   2.164  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.471  -2.229   0.446  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.887  -1.706   0.840  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.827  -0.167   0.829  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.324   0.169   0.754  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.211   0.094   2.220  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.081   1.540   0.227  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.677   2.638   0.409  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.280   4.026  -0.005  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.004   4.090  -0.862  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.476   5.551  -1.184  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.436   6.221  -2.118  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.649   6.481   0.026  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.818   5.500  -1.930  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.072   6.235  -2.886  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.882   4.579  -1.386  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.341   3.167  -1.244  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.089   3.072  -0.337  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.509   3.317   1.132  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.438   1.632  -0.481  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.377   0.448  -0.145  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.734  -0.958  -0.218  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.191  -0.968  -0.199  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.332  -0.836  -1.665  0.00  0.00           C+0
HETATM   33  H   UNK     0       1.314  -3.476  -1.504  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.507  -4.148   0.126  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.764  -5.106  -1.164  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.103  -3.389  -1.286  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.800  -4.897   1.405  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.830  -4.960  -0.889  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.525  -7.184   0.931  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.898  -7.828   2.867  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.208  -6.811   3.484  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.526  -6.468   3.937  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.466  -4.430   2.628  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.771  -3.950   2.830  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.533  -3.893   1.230  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.069  -2.459   1.375  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.663  -2.044   0.145  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.158  -2.073   1.837  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.370   0.220  -0.042  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.319   0.250   1.716  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.299   0.144   2.290  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.182   0.928   2.815  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.097  -0.817   2.743  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.626   2.564   0.936  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.118   4.460  -0.561  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.165   4.615   0.911  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.712   3.684  -1.846  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.288   5.637  -3.033  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.760   7.223  -2.427  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.535   6.340  -1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.717   6.609   0.584  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.419   6.144   0.720  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.964   7.481  -0.301  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.726   4.572  -2.085  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.253   4.981  -0.439  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.145   2.528  -0.859  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.093   2.788  -2.245  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.262   2.591   1.455  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.967   4.293   1.282  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.672   3.243   1.832  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.227   1.520  -1.552  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.236   0.452  -0.827  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.808   0.574   0.853  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.107  -1.450  -1.124  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.128  -1.553   0.616  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.415  -0.978  -1.739  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.122   0.131  -2.122  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.126  -1.589  -2.314  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   10   36                                             
CONECT    3    4    2   37                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    7    6   39                                             
CONECT    6    5    7                                                       
CONECT    7    5    8    9    6                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   43   44   45                                             
CONECT   10   11   31    2   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   15   31   12   14                                             
CONECT   14   13   51   52   53                                             
CONECT   15   28   13   16                                                  
CONECT   16   17   15   54                                                  
CONECT   17   18   16   55   56                                             
CONECT   18   19   26   17   57                                             
CONECT   19   22   18   20   21                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   61   62   63                                             
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   25   22   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   18   27   28                                             
CONECT   27   26   68   69   70                                             
CONECT   28   15   29   26   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   31   29   74   75                                             
CONECT   31   30   13   10   32                                             
CONECT   32   31   76   77   78                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    0.8390   -4.0972   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -3.5547   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488   -4.6233    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.2340    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -6.2671    0.8182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5230   -6.4351    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -5.8786    1.9472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1753   -6.7993    3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -4.4604    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.2286    0.4458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8866   -1.7060    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.1666    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.1686    0.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2110    0.0936    2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.5403    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    2.6380    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.0259   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    4.0895   -0.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4761    5.5509   -1.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4362    6.2215   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    6.4813    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.4999   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    6.2354   -2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    4.5791   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    3.1666   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.0717   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5092    3.3169    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.6317   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7344   -0.9578   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3191    0.2499    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1820    0.9284    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.8173    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.5638    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    4.4597   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.6147    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.6844   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    5.6368   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7166    6.6094    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    6.1444    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    7.4809   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    4.5719   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    4.9806   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.5284   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7881   -2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.5908    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.2931    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    3.2430    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.5200   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.4520   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.5737    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.4502   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -1.5528    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.9777   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.1311   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -1.5895   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 15  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₂

Average Mass

438.6960 Da

Monoisotopic Mass

438.34978 Da

IUPAC Name

(1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

Traditional Name

(1R,2R,7R,11S,14S,15S)-14-[(2S,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@]1([H])OC1(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([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3/b12-9+/t19-,20-,21-,23-,25-,28+,29-,30+/m0/s1

InChI Key

NHJZKKCNKMFNLM-VRWWYAQOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Dysoxylum variabile	JEOL database	Liu H., et al, J. Nat. Prod. 64, 159 (2001)
Toona ciliata	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
Cholesterol-skeleton
Cholestane-skeleton
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Delta-7-steroid
Ketone
Cyclic ketone
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.1	ALOGPS
logP	7.13	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.91	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.79 m³·mol⁻¹	ChemAxon
Polarizability	54.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15507873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H., et al. (2001). Liu H., et al, J. Nat. Prod. 64, 159 (2001). J. Nat. Prod..

Showing NP-Card for Dyvariabilin H (NP0025488)

MOL for NP0025488 (Dyvariabilin H)

3D MOL for NP0025488 (Dyvariabilin H)

3D SDF for NP0025488 (Dyvariabilin H)

3D-SDF for NP0025488 (Dyvariabilin H)

PDB for NP0025488 (Dyvariabilin H)

3D PDB for NP0025488 (Dyvariabilin H)

SMILES for NP0025488 (Dyvariabilin H)

INCHI for NP0025488 (Dyvariabilin H)

Structure for NP0025488 (Dyvariabilin H)

3D Structure for NP0025488 (Dyvariabilin H)