NP-MRD: Showing NP-Card for dysolenticin I (NP0036315)

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Record Information

Version

2.0

Created at

2021-06-20 19:31:14 UTC

Updated at

2021-06-30 00:07:54 UTC

NP-MRD ID

NP0036315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dysolenticin I

Provided By

JEOL Database JEOL Logo

Description

Methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]butanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. dysolenticin I is found in Dysoxylum lenticellatum. dysolenticin I was first documented in 2011 (Huang, H. -L., et al.). Based on a literature review very few articles have been published on methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121313D          

 82 86  0  0  0  0            999 V2000
    0.6086    5.6931    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    4.6458    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.1054    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    4.4271    2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    3.0192    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5638    3.1369    0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8889    4.5351   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    5.2846   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    4.9746    0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2901    4.0129   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    5.2005   -1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3741    6.1201   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    4.9548   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.6424    1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6898    1.5427    1.9711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1291    0.0765    1.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1780   -0.6984    1.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7923   -0.9933    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.0430    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -2.8610    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -4.2338    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0693   -4.5804   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0225   -6.0578   -1.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0449   -7.1513   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -6.2344   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -6.3294   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -6.9687   -3.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -5.8730   -1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.3953   -1.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4533   -4.0362   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8557   -4.5983    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -2.4593   -0.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5858   -1.6881    0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -0.1547    0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9767    0.3378    0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533    0.5792   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    6.5173    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    6.0683    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.3112    3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    3.2258    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    2.4741   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    2.8669    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    5.5539    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    6.2029    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264    5.7588   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    7.1235   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    5.8519   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    4.7072   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    4.1260   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    1.5642    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.8514    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    2.1879    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.2769    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.0049    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.1126    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.7415    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.3828    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.5654    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -4.9477    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -4.3028   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -3.9740   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -7.1712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -7.0543    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -8.1447   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -5.5137   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -6.1074   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -7.2347   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -6.4958   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -6.0361   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.8254   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -4.1007   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.6800    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.1969    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -4.3606    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -2.1416   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.0746    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.8713   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3074   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.1723    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.3319   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.0542   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    1.2407   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0  0  0  0
 28 26  1  0  0  0  0
 11 13  1  6  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 35  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  6  0  0  0
 22 21  1  0  0  0  0
 14  5  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  1  1  0  0  0
 20 19  2  0  0  0  0
 17 18  1  1  0  0  0
 32 19  1  0  0  0  0
 30 31  1  1  0  0  0
  9  7  1  0  0  0  0
 23 25  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 26 23  1  0  0  0  0
  6  7  1  0  0  0  0
  3  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  1  0  0  0  0
 23 22  1  0  0  0  0
 32 33  1  0  0  0  0
 19 17  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  2  0  0  0  0
 34 33  1  0  0  0  0
  3  2  1  0  0  0  0
 35 17  1  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
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 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 22 61  1  6  0  0  0
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 32 75  1  6  0  0  0
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  5 40  1  6  0  0  0
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  6 41  1  0  0  0  0
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  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.6086    5.6931    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    4.6458    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.1054    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    4.4271    2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    3.0192    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5638    3.1369    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    4.5351   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    5.2846   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    4.9746    0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2901    4.0129   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    5.2005   -1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3741    6.1201   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    4.9548   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.6424    1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6898    1.5427    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.0765    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -0.6984    1.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7923   -0.9933    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.0430    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -2.8610    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -4.2338    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -4.5804   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0449   -7.1513   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -6.2344   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -6.3294   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -6.9687   -3.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5528   -4.3953   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -4.0362   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8557   -4.5983    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -2.4593   -0.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5858   -1.6881    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -0.1547    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.3378    0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0989    6.5173    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    6.0683    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.3112    3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2264    5.7588   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2375    5.8519   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8167   -2.5654    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -4.9477    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -4.3028   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -3.9740   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -7.1712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -7.0543    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -8.1447   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -5.5137   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -6.1074   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -7.2347   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -6.4958   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -6.0361   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.8254   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -4.1007   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.6800    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.1969    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -4.3606    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -2.1416   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.0746    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.8713   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3074   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.1723    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.3319   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.0542   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    1.2407   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0
 28 26  1  0
 11 13  1  6
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 35  1  0
 11 12  1  0
 26 27  2  0
 30 32  1  0
 35 36  1  6
 22 21  1  0
 14  5  1  0
 21 20  1  0
 23 24  1  1
 20 19  2  0
 17 18  1  1
 32 19  1  0
 30 31  1  1
  9  7  1  0
 23 25  1  0
  5  6  1  0
 28 29  1  0
 26 23  1  0
  6  7  1  0
  3  5  1  0
  9 11  1  0
 11 10  1  0
 23 22  1  0
 32 33  1  0
 19 17  1  0
 35 34  1  0
  7  8  2  0
 34 33  1  0
  3  2  1  0
 35 17  1  0
  2  1  1  0
 30 29  1  0
  3  4  2  0
  9 10  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 22 61  1  6
 21 59  1  0
 21 60  1  0
 20 58  1  0
 32 75  1  6
 34 78  1  0
 34 79  1  0
 33 76  1  0
 33 77  1  0
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  1
 36 80  1  0
 36 81  1  0
 36 82  1  0
  5 40  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202121313D          

 82 86  0  0  0  0            999 V2000
    0.6086    5.6931    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    4.6458    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.1054    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    4.4271    2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    3.0192    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5638    3.1369    0.3727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8889    4.5351   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    5.2846   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    4.9746    0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2901    4.0129   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    5.2005   -1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3741    6.1201   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    4.9548   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.6424    1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6898    1.5427    1.9711 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1291    0.0765    1.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1780   -0.6984    1.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7923   -0.9933    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.0430    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -2.8610    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -4.2338    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0693   -4.5804   -0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0225   -6.0578   -1.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0449   -7.1513   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -6.2344   -2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -6.3294   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -6.9687   -3.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -5.8730   -1.4789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -4.3953   -1.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4533   -4.0362   -0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8557   -4.5983    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -2.4593   -0.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5858   -1.6881    0.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -0.1547    0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9767    0.3378    0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533    0.5792   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    6.5173    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    6.0683    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    5.3112    3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    3.2258    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    2.4741   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    2.8669    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    5.5539    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    6.2029    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264    5.7588   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    7.1235   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    5.8519   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    4.7072   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    4.1260   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    1.5642    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.8514    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    2.1879    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.2769    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.0049    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.1126    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.7415    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.3828    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.5654    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -4.9477    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -4.3028   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -3.9740   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -7.1712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -7.0543    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -8.1447   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -5.5137   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -6.1074   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -7.2347   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -6.4958   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -6.0361   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.8254   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -4.1007   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.6800    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.1969    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -4.3606    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -2.1416   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.0746    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.8713   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3074   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.1723    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.3319   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.0542   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    1.2407   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0  0  0  0
 28 26  1  0  0  0  0
 11 13  1  6  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 35  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  6  0  0  0
 22 21  1  0  0  0  0
 14  5  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  1  1  0  0  0
 20 19  2  0  0  0  0
 17 18  1  1  0  0  0
 32 19  1  0  0  0  0
 30 31  1  1  0  0  0
  9  7  1  0  0  0  0
 23 25  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 26 23  1  0  0  0  0
  6  7  1  0  0  0  0
  3  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  1  0  0  0  0
 23 22  1  0  0  0  0
 32 33  1  0  0  0  0
 19 17  1  0  0  0  0
 35 34  1  0  0  0  0
  7  8  2  0  0  0  0
 34 33  1  0  0  0  0
  3  2  1  0  0  0  0
 35 17  1  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 22 61  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 20 58  1  0  0  0  0
 32 75  1  6  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  1  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
  5 40  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  9 43  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(=O)[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18-,19+,20+,23+,25+,29-,30+,31-/m1/s1

> <INCHI_KEY>
QVTNHGHXAGBGOD-JVHSOKFUSA-N

> <FORMULA>
C31H46O5

> <MOLECULAR_WEIGHT>
498.704

> <EXACT_MASS>
498.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.01354113194594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.753177166999999

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.911753062609947

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.575416857604324

> <JCHEM_PKA_STRONGEST_BASIC>
-4.277230654648728

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
139.75099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.6086    5.6931    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    4.6458    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    4.1054    1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    4.4271    2.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    3.0192    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5638    3.1369    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    4.5351   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    5.2846   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    4.9746    0.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2901    4.0129   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036    5.2005   -1.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3741    6.1201   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7426    2.4741   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    2.8669    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    5.5539    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    6.2029    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264    5.7588   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155    7.1235   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    5.8519   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    4.7072   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    4.1260   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    1.5642    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.8514    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    2.1879    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.2769    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.0049    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.1126    3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.7415    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -1.3828    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -2.5654    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -4.9477    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -4.3028   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -3.9740   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -7.1712    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -7.0543    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -8.1447   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -5.5137   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -6.1074   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -7.2347   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -6.4958   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -6.0361   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.8254   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -4.1007   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802   -5.6800    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.1969    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -4.3606    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -2.1416   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.0746    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.8713   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    0.3074   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    0.1723    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216   -0.3319   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    1.0542   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    1.2407   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 22  1  0
 28 26  1  0
 11 13  1  6
 17 16  1  0
 16 15  1  0
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 11 12  1  0
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 21 20  1  0
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 18 55  1  0
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 31 72  1  0
 31 73  1  0
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  6 41  1  0
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  9 43  1  1
  1 37  1  0
  1 38  1  0
  1 39  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       0.609   5.693   2.743  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.342   4.646   1.811  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.901   4.105   1.923  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.740   4.427   2.757  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.116   3.019   0.874  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.564   3.137   0.373  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.889   4.535  -0.111  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.064   5.285  -0.621  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.291   4.975   0.060  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.290   4.013  -0.332  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.204   5.200  -1.131  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.374   6.120  -0.978  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.725   4.955  -2.529  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.796   1.642   1.509  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.690   1.543   1.971  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.129   0.077   1.796  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.178  -0.698   1.537  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.792  -0.993   2.943  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.086  -2.043   0.825  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.975  -2.861   0.958  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.074  -4.234   0.357  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.069  -4.580  -0.624  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.023  -6.058  -1.150  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.045  -7.151  -0.073  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.231  -6.234  -2.045  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.263  -6.329  -2.014  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.209  -6.969  -3.067  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.598  -5.873  -1.479  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.553  -4.395  -1.129  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.453  -4.036  -0.098  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.856  -4.598   1.286  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.297  -2.459  -0.018  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.586  -1.688   0.355  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.430  -0.155   0.495  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.977   0.338   0.668  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.353   0.579  -0.745  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.099   6.517   2.609  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.618   6.068   2.552  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.570   5.311   3.768  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.440   3.226   0.035  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.743   2.474  -0.477  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.263   2.867   1.173  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.475   5.554   0.958  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.696   6.203   0.066  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.226   5.759  -1.563  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.115   7.123  -1.331  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.237   5.852  -2.923  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.567   4.707  -3.184  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.012   4.126  -2.586  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.426   1.564   2.406  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.779   1.851   3.019  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.351   2.188   1.383  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.673  -0.277   2.680  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.821  -0.005   0.949  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.817  -0.113   3.592  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.191  -1.742   3.475  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.811  -1.383   2.900  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.817  -2.565   1.580  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.102  -4.948   1.187  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.038  -4.303  -0.158  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.132  -3.974  -1.524  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.831  -7.171   0.574  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.935  -7.054   0.557  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.091  -8.145  -0.537  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.235  -5.514  -2.871  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.158  -6.107  -1.477  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.267  -7.235  -2.493  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.872  -6.496  -0.623  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.356  -6.036  -2.253  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.384  -3.825  -2.053  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.541  -4.101  -0.757  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.980  -5.680   1.281  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.821  -4.197   1.611  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.129  -4.361   2.068  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.073  -2.142  -1.045  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.006  -2.075   1.288  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.359  -1.871  -0.401  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.886   0.307  -0.388  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.045   0.172   1.342  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.222  -0.332  -1.327  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.632   1.054  -0.694  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.986   1.241  -1.346  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   14    6    3   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   11   10   43                                             
CONECT   10   11    9                                                       
CONECT   11   13   12    9   10                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   47   48   49                                             
CONECT   14   15   35    5   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   17   15   53   54                                             
CONECT   17   16   18   19   35                                             
CONECT   18   17   55   56   57                                             
CONECT   19   20   32   17                                                  
CONECT   20   21   19   58                                                  
CONECT   21   22   20   59   60                                             
CONECT   22   30   21   23   61                                             
CONECT   23   24   25   26   22                                             
CONECT   24   23   62   63   64                                             
CONECT   25   23   65   66   67                                             
CONECT   26   28   27   23                                                  
CONECT   27   26                                                            
CONECT   28   26   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   22   32   31   29                                             
CONECT   31   30   72   73   74                                             
CONECT   32   30   19   33   75                                             
CONECT   33   32   34   76   77                                             
CONECT   34   35   33   78   79                                             
CONECT   35   14   36   34   17                                             
CONECT   36   35   80   81   82                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    0.6086    5.6931    2.7434 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
Methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]butanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₅

Average Mass

498.7040 Da

Monoisotopic Mass

498.33452 Da

IUPAC Name

methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoate

Traditional Name

methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]butanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C(=O)[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18-,19+,20+,23+,25+,29-,30+,31-/m1/s1

InChI Key

QVTNHGHXAGBGOD-JVHSOKFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysoxylum lenticellatum	JEOL database	Huang, H. -L., et al, J. Nat. Prod. 74, 2235 (2011)

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
23-oxosteroid
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
Delta-7-steroid
Steroid
Gamma-keto acid
Keto acid
Methyl ester
Ketone
Cyclic ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	5.42	ALOGPS
logP	5.75	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.58	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.75 m³·mol⁻¹	ChemAxon
Polarizability	58.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

56601865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, H. -L., et al. (2011). Huang, H. -L., et al, J. Nat. Prod. 74, 2235 (2011). J. Nat. Prod..

Showing NP-Card for dysolenticin I (NP0036315)

MOL for NP0036315 (dysolenticin I)

3D MOL for NP0036315 (dysolenticin I)

3D SDF for NP0036315 (dysolenticin I)

3D-SDF for NP0036315 (dysolenticin I)

PDB for NP0036315 (dysolenticin I)

3D PDB for NP0036315 (dysolenticin I)

SMILES for NP0036315 (dysolenticin I)

INCHI for NP0036315 (dysolenticin I)

Structure for NP0036315 (dysolenticin I)

3D Structure for NP0036315 (dysolenticin I)