NP-MRD: Showing NP-Card for acanthopanaxoside C (NP0032490)

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Record Information

Version

2.0

Created at

2021-06-19 23:16:44 UTC

Updated at

2021-06-30 00:01:42 UTC

NP-MRD ID

NP0032490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acanthopanaxoside C

Provided By

JEOL Database JEOL Logo

Description

(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. acanthopanaxoside C is found in Acanthopanax senticosus and Pteridium aquilinum . acanthopanaxoside C was first documented in 2006 (Jiang, W., et al.). Based on a literature review very few articles have been published on (2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101163D          

118124  0  0  0  0            999 V2000
   -5.4461    1.9723    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    2.7619    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5234    3.4518    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    4.5871    1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560    5.2554    2.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    4.3810    3.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9016    3.7579    2.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    2.4226    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.4876    1.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1482    1.7326    1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6511    0.7061    0.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4935   -0.7771    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5124   -1.0249    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.9871    1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2644   -2.4719    1.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0759   -3.3346    0.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3279   -3.2330   -0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3251   -4.0009    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7165   -0.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -1.5836   -1.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4239   -2.5531   -2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.5934   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -4.4700   -3.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6611   -3.9132   -5.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4395   -4.5552   -6.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7426   -3.7721   -6.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -4.4527   -7.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -3.6789   -8.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -5.3059   -7.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -6.0316   -6.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8597   -6.7060   -5.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7898   -5.9857   -3.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8055   -6.6891   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -7.4917   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -6.4152   -3.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -6.2001   -3.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1263   -5.4434   -1.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3298   -3.9047   -1.8502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1738   -3.3398   -2.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.0352    2.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163   -0.1642    3.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.1368    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    4.5395    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    4.5798    3.8527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4096    4.6385    4.8727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7301    3.3283    5.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    5.2290    4.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7195    5.2898    5.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    5.6239    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1364    6.7341    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    4.9983   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8942    4.7716    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    3.6944   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5285    4.0136   -1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    1.3203    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    2.6155    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    1.3504    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    2.0267   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    4.2944    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.5880    3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    3.7514    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.6326    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.7776    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    2.7254    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9271    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.8663   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.3138    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -0.1308    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -1.7930    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.7790    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -2.6167    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.8386    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -4.3769    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -3.0176   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -4.1376    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -4.9935    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -3.5088    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.2970   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.7217   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.5731   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.3663   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -4.3719   -3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -2.8217   -5.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892   -4.0943   -5.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   -3.7934   -5.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -4.1930   -7.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -2.7203   -6.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.1067   -8.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -6.6118   -6.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -6.0978   -5.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -7.7517   -4.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -6.7510   -5.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -6.9508   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -5.8992   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -7.2691   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -5.8828   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -5.6635   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -2.2514   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -3.7290   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.6204   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    0.1887    3.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.2152    4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    0.3907    4.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.6635    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.0786    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.1146    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    3.7181    4.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    5.4830    3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    5.2196    5.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    2.6950    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    6.2622    3.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    4.4814    5.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    6.0209   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    6.9946    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    5.7183   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    5.6064    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363    3.1562   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    4.4358   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  1  0  0  0
 22 21  2  0  0  0  0
 40 41  1  1  0  0  0
 21 20  1  0  0  0  0
 40 42  1  0  0  0  0
 22 38  1  0  0  0  0
 14 70  1  6  0  0  0
 10  9  1  0  0  0  0
 38 39  1  6  0  0  0
 10 11  1  0  0  0  0
 19 78  1  6  0  0  0
  9 40  1  0  0  0  0
  9  8  1  0  0  0  0
 33 35  1  0  0  0  0
 12 19  1  0  0  0  0
 33 34  2  0  0  0  0
 22 23  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 32  1  0  0  0  0
 23 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6 47  1  0  0  0  0
 47 45  1  0  0  0  0
 45 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43  7  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
  6  5  1  0  0  0  0
 40 14  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 25 27  1  6  0  0  0
 23 24  1  0  0  0  0
 27 29  1  0  0  0  0
 32 31  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 25  1  0  0  0  0
 25 24  1  0  0  0  0
 12 14  1  0  0  0  0
 23 82  1  6  0  0  0
 32 33  1  1  0  0  0
 51 49  1  0  0  0  0
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  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
 51 52  1  0  0  0  0
 17 18  1  1  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 17 38  1  0  0  0  0
 53 54  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 49 50  1  0  0  0  0
  4  5  1  0  0  0  0
 35 93  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
  9 62  1  6  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
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 21 81  1  0  0  0  0
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 37 96  1  0  0  0  0
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 24 83  1  0  0  0  0
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 51115  1  6  0  0  0
 52116  1  0  0  0  0
 53117  1  6  0  0  0
 54118  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
   -5.4461    1.9723    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    2.7619    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5234    3.4518    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    4.5871    1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560    5.2554    2.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    4.3810    3.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9016    3.7579    2.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    2.4226    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.4876    1.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1482    1.7326    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    0.7061    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101163D          

118124  0  0  0  0            999 V2000
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   -4.0436    2.0267   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    4.2944    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.5880    3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    3.7514    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    1.6326    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.7776    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    2.7254    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9271    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.8663   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -1.3138    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -0.1308    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -1.7930    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.7790    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -2.6167    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.8386    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -4.3769    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3063   -4.1376    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -4.9935    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -3.5088    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.2970   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0929    4.4358   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53117  1  6  0  0  0
 54118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=O)O[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-27(43)29(45)30(46)32(52-20)54-31-28(44)23(42)19-51-33(31)53-26-11-12-38(5)24(36(26,2)3)10-13-40(7)25(38)9-8-21-22-18-37(4,34(47)48)14-16-41(22,35(49)50)17-15-39(21,40)6/h8,20,22-33,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t20-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,37+,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
GBMCCWVDXLJPRP-SRGMAGLSSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.67236389216384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.9220996496666647

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.786549777451005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.116170075787098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458794903

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
192.6621

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
   -5.4461    1.9723    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    2.7619    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5234    3.4518    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    4.5871    1.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8560    5.2554    2.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    4.3810    3.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9016    3.7579    2.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    2.4226    2.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.4876    1.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1482    1.7326    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    0.7061    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -0.7771    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5124   -1.0249    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.9871    1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2644   -2.4719    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -3.3346    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -3.2330   -0.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3251   -4.0009    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7165   -0.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -1.5836   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -2.5531   -2.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -3.5934   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -4.4700   -3.7519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6611   -3.9132   -5.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -4.5552   -6.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7426   -3.7721   -6.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -4.4527   -7.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -3.6789   -8.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -5.3059   -7.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -6.0316   -6.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -6.7060   -5.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -5.9857   -3.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8055   -6.6891   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -7.4917   -1.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -6.4152   -3.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -6.2001   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -5.4434   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -3.9047   -1.8502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1738   -3.3398   -2.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.0352    2.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163   -0.1642    3.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.1368    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    4.5395    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    4.5798    3.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    4.6385    4.8727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7301    3.3283    5.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.446   1.972   1.050  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.568   2.762   0.081  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.523   3.452   0.786  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.966   4.587   1.519  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.856   5.255   2.142  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.120   4.381   3.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.902   3.758   2.293  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.701   2.423   2.782  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.303   1.488   1.766  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.148   1.733   1.347  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.651   0.706   0.333  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.494  -0.777   0.782  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.512  -1.025   1.923  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.003  -0.987   1.232  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.264  -2.472   1.554  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.076  -3.335   0.304  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.328  -3.233  -0.355  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.325  -4.001   0.564  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.743  -1.716  -0.485  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.146  -1.584  -1.113  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.424  -2.553  -2.222  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.646  -3.593  -2.584  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.116  -4.470  -3.752  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.661  -3.913  -5.118  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.439  -4.555  -6.292  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.743  -3.772  -6.555  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.578  -4.453  -7.551  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.731  -3.679  -8.482  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.535  -5.306  -7.563  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.810  -6.032  -6.005  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.860  -6.706  -5.011  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.790  -5.986  -3.631  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.805  -6.689  -2.719  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.562  -7.492  -1.832  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.091  -6.415  -3.014  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.366  -6.200  -3.063  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.126  -5.443  -1.755  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.330  -3.905  -1.850  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.174  -3.340  -2.728  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.552   0.035   2.291  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.016  -0.164   3.711  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.093  -0.137   2.422  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.280   4.540   2.494  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.731   4.580   3.853  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.410   4.638   4.873  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.730   3.328   5.378  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.661   5.229   4.225  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.720   5.290   5.199  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.629   5.624   0.597  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.136   6.734   1.362  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.788   4.998  -0.179  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.894   4.772   0.703  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.363   3.694  -0.861  0.00  0.00           C+0
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HETATM   60  H   UNK     0      -2.791   3.588   3.383  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.087   3.751   1.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.946   1.633   0.886  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.796   1.778   2.228  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.236   2.725   0.889  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.703   0.927   0.115  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.102   0.866  -0.605  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.498  -1.314   1.555  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.698  -0.131   2.522  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.190  -1.793   2.627  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.600  -0.779   0.331  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.297  -2.617   1.884  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.364  -2.839   2.369  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.305  -4.377   0.556  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.853  -3.018  -0.397  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.306  -4.138   0.101  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.946  -4.994   0.830  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.490  -3.509   1.519  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.062  -1.297  -1.238  0.00  0.00           H+0
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HETATM   83  H   UNK     0       2.777  -2.822  -5.150  0.00  0.00           H+0
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HETATM   89  H   UNK     0       3.823  -6.612  -6.937  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.829  -6.098  -5.604  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.169  -7.752  -4.883  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.863  -6.751  -5.467  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.596  -6.951  -2.366  0.00  0.00           H+0
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HETATM   95  H   UNK     0       1.190  -7.269  -2.882  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.791  -5.883  -1.009  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.108  -5.664  -1.412  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.204  -2.251  -2.824  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.194  -3.729  -3.748  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.810  -3.620  -2.341  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.043   0.189   3.811  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.015  -1.215   4.014  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.569   0.391   4.453  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.538   0.664   3.026  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.361  -1.079   2.912  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.580  -0.115   1.441  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.384   3.718   4.030  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.344   5.483   3.937  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.109   5.220   5.750  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.646   2.695   4.633  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.470   6.262   3.911  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.625   4.481   5.742  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.885   6.021  -0.105  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.397   6.995   1.950  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.139   5.718  -0.928  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.983   5.606   1.210  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.236   3.156  -1.247  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.093   4.436  -2.657  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3   53    1   58                                             
CONECT    3    4    2                                                       
CONECT    4   49    3    5   59                                             
CONECT    5    6    4                                                       
CONECT    6    7   47    5   60                                             
CONECT    7    6   43    8   61                                             
CONECT    8    9    7                                                       
CONECT    9   10   40    8   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   13   19   11   14                                             
CONECT   13   12   67   68   69                                             
CONECT   14   70   15   40   12                                             
CONECT   15   14   16   71   72                                             
CONECT   16   15   17   73   74                                             
CONECT   17   16   19   18   38                                             
CONECT   18   17   75   76   77                                             
CONECT   19   78   12   17   20                                             
CONECT   20   21   19   79   80                                             
CONECT   21   22   20   81                                                  
CONECT   22   21   38   23                                                  
CONECT   23   22   32   24   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   26   27   30   24                                             
CONECT   26   25   85   86   87                                             
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   88                                                       
CONECT   30   31   25   89   90                                             
CONECT   31   32   30   91   92                                             
CONECT   32   36   23   31   33                                             
CONECT   33   35   34   32                                                  
CONECT   34   33                                                            
CONECT   35   33   93                                                       
CONECT   36   37   32   94   95                                             
CONECT   37   38   36   96   97                                             
CONECT   38   22   39   37   17                                             
CONECT   39   38   98   99  100                                             
CONECT   40   41   42    9   14                                             
CONECT   41   40  101  102  103                                             
CONECT   42   40  104  105  106                                             
CONECT   43   44    7                                                       
CONECT   44   45   43  107  108                                             
CONECT   45   47   44   46  109                                             
CONECT   46   45  110                                                       
CONECT   47    6   45   48  111                                             
CONECT   48   47  112                                                       
CONECT   49   51    4   50  113                                             
CONECT   50   49  114                                                       
CONECT   51   49   52   53  115                                             
CONECT   52   51  116                                                       
CONECT   53   51    2   54  117                                             
CONECT   54   53  118                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  248    0
END

RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  9 62  1  6
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  7 61  1  6
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  6 60  1  1
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 53117  1  6
 54118  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R,4AR,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate	Generator

Chemical Formula

C₄₁H₆₄O₁₃

Average Mass

764.9500 Da

Monoisotopic Mass

764.43469 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=O)O[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H64O13/c1-20-27(43)29(45)30(46)32(52-20)54-31-28(44)23(42)19-51-33(31)53-26-11-12-38(5)24(36(26,2)3)10-13-40(7)25(38)9-8-21-22-18-37(4,34(47)48)14-16-41(22,35(49)50)17-15-39(21,40)6/h8,20,22-33,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t20-,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,37+,38-,39+,40+,41-/m0/s1

InChI Key

GBMCCWVDXLJPRP-SRGMAGLSSA-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
Eleutherococcus senticosus	JEOL database	Jiang, W., et al, J. Nat. Prod. 69, 1577 (2006)
Pteridium aquilinum	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
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	2.55	ALOGPS
logP	3.92	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.66 m³·mol⁻¹	ChemAxon
Polarizability	82.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

10166396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11993929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, W., et al. (2006). Jiang, W., et al, J. Nat. Prod. 69, 1577 (2006) . J. Nat. Prod..

Showing NP-Card for acanthopanaxoside C (NP0032490)

MOL for NP0032490 (acanthopanaxoside C)

3D MOL for NP0032490 (acanthopanaxoside C)

3D SDF for NP0032490 (acanthopanaxoside C)

3D-SDF for NP0032490 (acanthopanaxoside C)

PDB for NP0032490 (acanthopanaxoside C)

3D PDB for NP0032490 (acanthopanaxoside C)

SMILES for NP0032490 (acanthopanaxoside C)

INCHI for NP0032490 (acanthopanaxoside C)

Structure for NP0032490 (acanthopanaxoside C)

3D Structure for NP0032490 (acanthopanaxoside C)