NP-MRD: Showing NP-Card for (2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (NP0318152)

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Record Information

Version

2.0

Created at

2022-09-11 18:28:50 UTC

Updated at

2022-09-11 18:28:50 UTC

NP-MRD ID

NP0318152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Description

(2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is found in Cinnamomum tenuifolium, Muraltia spinosa, Polygala alpestris, Polygala chamaebuxus, Polygala japonica and Polygala tenuifolia. Based on a literature review very few articles have been published on (2S,4S,6aR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220282D          

 48 53  0  0  1  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 15 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -7.7070   -1.4026   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7757   -1.0192   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329   -1.8414   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    0.4093   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.9417   -1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    0.9390   -0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9803    1.7336    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    1.3036    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1244    3.0744    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    1.6611   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    1.5074    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.0866    1.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5085    0.0475    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.8757    3.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.8247    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -1.8462   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.1971    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.8709    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7415   -0.7357    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4670   -1.4937    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -1.1931   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.9556   -1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3393   -2.0475   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.3473   -0.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2604    0.1253   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    0.4384   -0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1851   -0.7823   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.6823   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1730   -1.9760   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -3.0699   -1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    0.4396   -0.6994 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4148    1.4852   -1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.9165    0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6700   -0.0878    1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.3850    0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4280    2.6412   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.2831   -0.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9014    2.2622    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    2.1988   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    2.2522   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.9371   -2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.7616    0.3421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7722    1.1175    1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.6952    2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.3872    1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4925   -1.5921    2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -0.4803    0.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3630   -1.4469   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4072   -0.6107    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894   -2.3372   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9572   -2.8896   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3336   -1.7013   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -1.3581   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3869    0.5633   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3876    1.0225   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7692    0.4015   -2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    3.7517    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.3633   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8519    2.0137    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6337   -0.9608    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1585   -0.1499   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -1.5444    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -1.1674    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.5668    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0305   -2.3393   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1961   -1.9269   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2786    1.7504    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2856    3.1603    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0950    1.2519   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.8348    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    2.2487    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7432   -1.2616    3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48104  1  0
  9 59  1  0
M  END


  Mrv1652309112220282D          

 48 53  0  0  1  0            999 V2000
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    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
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 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 15 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CCC3(CO)C(=CCC4[C@@]5(C)C[C@H](O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C5CC[C@@]34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20-,21+,22?,23?,24+,25-,26+,27?,28-,32+,33+,34-,35-,36?/m0/s1

> <INCHI_KEY>
DBJLNNAUDGIUAE-IFWHMFQVSA-N

> <FORMULA>
C36H56O12

> <MOLECULAR_WEIGHT>
680.832

> <EXACT_MASS>
680.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54306295617141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.6600156229999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.769542620492533

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.041997951383366

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8141945015692121

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
170.89120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   48                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   47                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15   45                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   19   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   18   12   46                                             
CONECT   46   45                                                            
CONECT   47   15    6   48                                                  
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₅₆O₁₂

Average Mass

680.8320 Da

Monoisotopic Mass

680.37718 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CCC3(CO)C(=CCC4[C@@]5(C)C[C@H](O)C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C5CC[C@@]34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20-,21+,22?,23?,24+,25-,26+,27?,28-,32+,33+,34-,35-,36?/m0/s1

InChI Key

DBJLNNAUDGIUAE-IFWHMFQVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum tenuifolium	LOTUS Database	35616633
Nylandtia spinosa	LOTUS Database	35616633
Polygala alpestris	LOTUS Database	35616633
Polygala chamaebuxus	LOTUS Database	35616633
Polygala japonica	LOTUS Database	35616633
Polygala tenuifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-alpha-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.66	ChemAxon
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.89 m³·mol⁻¹	ChemAxon
Polarizability	73.54 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6326138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (NP0318152)

MOL for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D MOL for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D SDF for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D-SDF for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

PDB for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D PDB for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

SMILES for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

INCHI for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

Structure for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D Structure for NP0318152 ((2s,4s,6ar,8as,14br)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)