NP-MRD: Showing NP-Card for coussaric acid (NP0030833)

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Record Information

Version

2.0

Created at

2021-06-19 22:05:10 UTC

Updated at

2021-06-29 23:59:03 UTC

NP-MRD ID

NP0030833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

coussaric acid

Provided By

JEOL Database JEOL Logo

Description

Coussaric acid, also known as coussarate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. coussaric acid is found in Coussarea brevicaulis and Diospyros kaki . coussaric acid was first documented in 2003 (PMID: 12946428). Based on a literature review very few articles have been published on Coussaric acid (PMID: 27618005).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100053D          

 81 85  0  0  0  0            999 V2000
    4.9589    3.6367    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.7173    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    2.7462    3.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    2.9481    3.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4291    1.9266    2.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    2.5351    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.3175    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.4645    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.5646    3.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4806   -0.4499    2.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5907   -0.6261    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7490   -1.6407    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6699    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9003   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0155   -1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3552   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643   -2.1943   -1.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0964   -1.4131   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.5039   -3.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5792   -4.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1444   -4.8825   -3.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8181   -5.4238   -3.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -4.6915   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -6.0354   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -4.4150   -1.8923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9406   -5.5005   -2.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.5550   -1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3354   -3.3024    0.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -2.5111    1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8326   -1.1710    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1464    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7368    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.5925    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7960    1.5183   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.3908    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    3.6644   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    4.4091    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.5561    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.8179    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    2.9271    4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.9675    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    3.7533    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.1390    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.6968    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.1564    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.4198    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5533   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.6816    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4999    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.8279   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.5571   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.2208   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -1.9806   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.6526   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.6105   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.3320   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -2.8323   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.5905   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -3.2169   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7696   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -5.6099   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -5.6738   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -6.2119   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -6.0581   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -6.8867   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -3.5310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -4.2843   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -5.3196   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9616   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2498    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.7938    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -2.3275    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.1863    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8562    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.4564    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0445    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.6887    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    1.4566   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    0.6066   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3842   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3966    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 23 27  1  0  0  0  0
 17 19  1  0  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 33  1  0  0  0  0
 17 27  1  0  0  0  0
  2  1  2  3  0  0  0
 23 25  1  6  0  0  0
 16 15  1  0  0  0  0
 17 18  1  6  0  0  0
 30 11  1  0  0  0  0
 30 31  1  6  0  0  0
 13 14  2  0  0  0  0
 32 77  1  6  0  0  0
 14 15  1  0  0  0  0
  5  6  1  6  0  0  0
 13 11  1  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 27 69  1  1  0  0  0
 17 16  1  0  0  0  0
 16 53  1  1  0  0  0
 13 32  1  0  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 33 35  1  1  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
  9  5  1  0  0  0  0
  6  8  1  0  0  0  0
 32  5  1  0  0  0  0
  6  7  2  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  6  0  0  0
 19 57  1  0  0  0  0
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 28 70  1  0  0  0  0
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 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 10 45  1  0  0  0  0
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  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  4 40  1  0  0  0  0
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  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
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 26 68  1  0  0  0  0
  8 42  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    4.9589    3.6367    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.7173    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    2.7462    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9481    3.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.9266    2.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    2.5351    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.3175    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.4645    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.5646    3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.4499    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.6261    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7490   -1.6407    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6699    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9003   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0155   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3552   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643   -2.1943   -1.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0964   -1.4131   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.5039   -3.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5792   -4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -4.8825   -3.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8181   -5.4238   -3.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -4.6915   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -6.0354   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9756   -0.1464    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7368    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.5925    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7960    1.5183   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.3908    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    3.6644   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    4.4091    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.5561    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.8179    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    2.9271    4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.9675    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6329   -1.4198    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5533   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.6816    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4999    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2043   -2.8323   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.5905   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -3.2169   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7696   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -5.6099   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -5.6738   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -6.2119   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -6.0581   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -6.8867   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -3.5310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -4.2843   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -5.3196   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9616   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2498    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.7938    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -2.3275    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.1863    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8562    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.4564    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0445    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.6887    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    1.4566   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    0.6066   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3842   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3966    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 30  1  0
 23 27  1  0
 17 19  1  0
 32 33  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 33  1  0
 17 27  1  0
  2  1  2  3
 23 25  1  6
 16 15  1  0
 17 18  1  6
 30 11  1  0
 30 31  1  6
 13 14  2  0
 32 77  1  6
 14 15  1  0
  5  6  1  6
 13 11  1  0
 33 34  1  0
 20 21  1  0
 21 22  1  0
 20 19  1  0
 23 24  1  0
 21 23  1  0
 27 69  1  1
 17 16  1  0
 16 53  1  1
 13 32  1  0
 11 12  1  1
 11 10  1  0
 33 35  1  1
 10  9  1  0
 25 26  1  0
  9  5  1  0
  6  8  1  0
 32  5  1  0
  6  7  2  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 19 57  1  0
 19 58  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 10 45  1  0
 10 46  1  0
  9 43  1  0
  9 44  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  1 36  1  0
  1 37  1  0
 25 66  1  0
 25 67  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 35 81  1  0
 26 68  1  0
  8 42  1  0
M  END


  Mrv1652306202100053D          

 81 85  0  0  0  0            999 V2000
    4.9589    3.6367    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.7173    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    2.7462    3.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    2.9481    3.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4291    1.9266    2.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    2.5351    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.3175    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.4645    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.5646    3.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4806   -0.4499    2.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5907   -0.6261    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7490   -1.6407    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6699    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9003   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0155   -1.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3552   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643   -2.1943   -1.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0964   -1.4131   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.5039   -3.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5792   -4.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1444   -4.8825   -3.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8181   -5.4238   -3.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -4.6915   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -6.0354   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -4.4150   -1.8923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9406   -5.5005   -2.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.5550   -1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3354   -3.3024    0.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -2.5111    1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8326   -1.1710    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1464    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7368    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.5925    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7960    1.5183   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.3908    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    3.6644   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    4.4091    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.5561    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.8179    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    2.9271    4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.9675    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    3.7533    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.1390    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.6968    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.1564    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.4198    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5533   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.6816    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4999    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.8279   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.5571   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.2208   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -1.9806   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.6526   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.6105   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.3320   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -2.8323   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.5905   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -3.2169   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7696   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -5.6099   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -5.6738   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -6.2119   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -6.0581   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -6.8867   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -3.5310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -4.2843   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -5.3196   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9616   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2498    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.7938    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -2.3275    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.1863    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8562    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.4564    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0445    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.6887    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    1.4566   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    0.6066   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3842   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3966    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 23 27  1  0  0  0  0
 17 19  1  0  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 33  1  0  0  0  0
 17 27  1  0  0  0  0
  2  1  2  3  0  0  0
 23 25  1  6  0  0  0
 16 15  1  0  0  0  0
 17 18  1  6  0  0  0
 30 11  1  0  0  0  0
 30 31  1  6  0  0  0
 13 14  2  0  0  0  0
 32 77  1  6  0  0  0
 14 15  1  0  0  0  0
  5  6  1  6  0  0  0
 13 11  1  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 27 69  1  1  0  0  0
 17 16  1  0  0  0  0
 16 53  1  1  0  0  0
 13 32  1  0  0  0  0
 11 12  1  1  0  0  0
 11 10  1  0  0  0  0
 33 35  1  1  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
  9  5  1  0  0  0  0
  6  8  1  0  0  0  0
 32  5  1  0  0  0  0
  6  7  2  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 35 81  1  0  0  0  0
 26 68  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(=C([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,20-23,31-32,35H,1,8-17H2,2-6H3,(H,33,34)/t20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
GNUFXZJKHUYVFB-HIABBIIJSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.61367317005099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.7940886770000004

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.985444375611014

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617921231750219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.77830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    4.9589    3.6367    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.7173    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    2.7462    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9481    3.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.9266    2.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    2.5351    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.3175    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.4645    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.5646    3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.4499    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.6261    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7490   -1.6407    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6699    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9003   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0155   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3552   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643   -2.1943   -1.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0964   -1.4131   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.5039   -3.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9406   -5.5005   -2.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.5550   -1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3354   -3.3024    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.5111    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -1.1710    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1464    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7368    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.5925    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7960    1.5183   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.3908    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    3.6644   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    4.4091    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.5561    3.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.8179    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    2.9271    4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.9675    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    3.7533    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.1390    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.6968    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.1564    2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -1.4198    3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -1.5533   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.6816    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.4999    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.8279   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.5571   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.2208   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -1.9806   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.6526   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.6105   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.3320   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -2.8323   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -1.5905   -3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -3.2169   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.7696   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -5.6099   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -5.6738   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -6.2119   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -6.0581   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -6.8867   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -3.5310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -4.2843   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -5.3196   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9616   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -4.2498    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -2.7938    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -2.3275    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.1863    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8562    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.4564    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0445    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.6887    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    1.4566   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    0.6066   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3842   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3966    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 30  1  0
 23 27  1  0
 17 19  1  0
 32 33  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 33  1  0
 17 27  1  0
  2  1  2  3
 23 25  1  6
 16 15  1  0
 17 18  1  6
 30 11  1  0
 30 31  1  6
 13 14  2  0
 32 77  1  6
 14 15  1  0
  5  6  1  6
 13 11  1  0
 33 34  1  0
 20 21  1  0
 21 22  1  0
 20 19  1  0
 23 24  1  0
 21 23  1  0
 27 69  1  1
 17 16  1  0
 16 53  1  1
 13 32  1  0
 11 12  1  1
 11 10  1  0
 33 35  1  1
 10  9  1  0
 25 26  1  0
  9  5  1  0
  6  8  1  0
 32  5  1  0
  6  7  2  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 19 57  1  0
 19 58  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
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  9 43  1  0
  9 44  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  1 36  1  0
  1 37  1  0
 25 66  1  0
 25 67  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 35 81  1  0
 26 68  1  0
  8 42  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       4.959   3.637   1.023  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.136   2.717   1.559  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.823   2.746   3.035  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.329   2.948   3.242  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.429   1.927   2.498  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.024   2.535   2.598  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.801   2.317   3.473  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.254   3.465   1.663  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.438   0.565   3.225  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.481  -0.450   2.593  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.591  -0.626   1.048  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.749  -1.641   0.793  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.996   0.670   0.311  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.577   0.900  -0.953  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.273  -0.016  -1.785  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.649  -1.355  -1.109  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.764  -2.194  -1.875  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.096  -1.413  -2.019  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.251  -2.504  -3.315  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.057  -3.579  -4.053  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.144  -4.883  -3.261  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.818  -5.424  -3.178  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.727  -4.691  -1.829  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.538  -6.035  -1.066  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.248  -4.415  -1.892  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.941  -5.500  -2.506  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.918  -3.555  -1.096  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.335  -3.302   0.366  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.259  -2.511   1.114  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.833  -1.171   0.444  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.976  -0.146   0.744  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.864   1.737   1.011  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.428   1.593   0.806  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.796   1.518  -0.687  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.927   0.391   1.393  0.00  0.00           O+0
HETATM   36  H   UNK     0       5.203   3.664  -0.033  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.417   4.409   1.636  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.363   3.556   3.541  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.158   1.818   3.512  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.110   2.927   4.318  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.078   3.967   2.914  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.162   3.753   1.889  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.444   0.139   3.264  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.143   0.697   4.275  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.526  -0.156   2.890  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.633  -1.420   3.086  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.171  -1.553  -0.215  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.451  -2.682   0.922  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.572  -1.500   1.497  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.857   1.828  -1.450  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.160   0.557  -2.067  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.270  -0.221  -2.716  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.249  -1.981  -1.219  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.625  -1.653  -2.945  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.801  -1.611  -1.210  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.955  -0.332  -2.059  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.204  -2.832  -3.270  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.256  -1.591  -3.923  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.060  -3.217  -4.298  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.558  -3.770  -5.012  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.743  -5.610  -3.823  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.553  -5.674  -4.080  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.488  -6.212  -0.808  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.116  -6.058  -0.135  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.874  -6.887  -1.670  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.492  -3.531  -2.478  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.663  -4.284  -0.888  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.892  -5.320  -2.417  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.895  -3.962  -1.028  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.461  -4.250   0.900  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.300  -2.794   0.438  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.611  -2.328   2.137  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.408  -3.186   1.223  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.769   0.856   0.363  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.931  -0.456   0.324  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.174  -0.045   1.814  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.636   2.689   0.504  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.882   1.457  -0.827  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.402   0.607  -1.149  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.424   2.384  -1.245  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.893   0.397   1.279  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3   33    1                                                  
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    4    6    9   32                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   42                                                       
CONECT    9   10    5   43   44                                             
CONECT   10   11    9   45   46                                             
CONECT   11   30   13   12   10                                             
CONECT   12   11   47   48   49                                             
CONECT   13   14   11   32                                                  
CONECT   14   13   15   50                                                  
CONECT   15   16   14   51   52                                             
CONECT   16   30   15   17   53                                             
CONECT   17   19   27   18   16                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   20   57   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   20   22   23   61                                             
CONECT   22   21   62                                                       
CONECT   23   27   25   24   21                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   66   67                                             
CONECT   26   25   68                                                       
CONECT   27   28   23   17   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   16   11   31                                             
CONECT   31   30   74   75   76                                             
CONECT   32   33   77   13    5                                             
CONECT   33   32    2   34   35                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    4.9589    3.6367    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.7173    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    2.7462    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9481    3.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.9266    2.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0235    2.5351    2.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    2.3175    3.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.4645    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.5646    3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.4499    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -0.6261    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7490   -1.6407    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6699    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9003   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -0.0155   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3552   -1.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7643   -2.1943   -1.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0964   -1.4131   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.5039   -3.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -3.5792   -4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -4.8825   -3.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8181   -5.4238   -3.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -4.6915   -1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -6.0354   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -4.4150   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -5.5005   -2.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.5550   -1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3354   -3.3024    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.5111    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -1.1710    0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1464    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7368    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.5925    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7960    1.5183   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.3908    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4510   -2.6816    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2491   -1.9806   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -1.6526   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.6105   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.3320   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0599   -3.2169   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4920   -3.5310   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633   -4.2843   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3000   -2.7938    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -2.3275    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.1863    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.8562    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.4564    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.0445    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    2.3842   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3966    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
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  8 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
Coussarate	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(1S,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(=C([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,20-23,31-32,35H,1,8-17H2,2-6H3,(H,33,34)/t20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1

InChI Key

GNUFXZJKHUYVFB-HIABBIIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Coussarea brevicaulis	JEOL database	Su, B. -N., et al, Phytochemistry 64, 293 (2003)
Diospyros kaki	Plant	KNApSAcK

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
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.62	ALOGPS
logP	3.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.78 m³·mol⁻¹	ChemAxon
Polarizability	55.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

556936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim KS, Lee DS, Kim DC, Yoon CS, Ko W, Oh H, Kim YC: Anti-Inflammatory Effects and Mechanisms of Action of Coussaric and Betulinic Acids Isolated from Diospyros kaki in Lipopolysaccharide-Stimulated RAW 264.7 Macrophages. Molecules. 2016 Sep 9;21(9). pii: molecules21091206. doi: 10.3390/molecules21091206. [PubMed:27618005 ]
Su BN, Kang YH, Pinos RE, Santarsiero BD, Mesecar AD, Soejarto DD, Fong HH, Pezzuto JM, Kinghorn AD: Isolation and absolute stereochemistry of coussaric acid, a new bioactive triterpenoid from the stems of Coussarea brevicaulis. Phytochemistry. 2003 Sep;64(1):293-302. doi: 10.1016/s0031-9422(03)00268-1. [PubMed:12946428 ]
Su, B. -N., et al. (2003). Su, B. -N., et al, Phytochemistry 64, 293 (2003). Phytochem..

Showing NP-Card for coussaric acid (NP0030833)

MOL for NP0030833 (coussaric acid)

3D MOL for NP0030833 (coussaric acid)

3D SDF for NP0030833 (coussaric acid)

3D-SDF for NP0030833 (coussaric acid)

PDB for NP0030833 (coussaric acid)

3D PDB for NP0030833 (coussaric acid)

SMILES for NP0030833 (coussaric acid)

INCHI for NP0030833 (coussaric acid)

Structure for NP0030833 (coussaric acid)

3D Structure for NP0030833 (coussaric acid)