NP-MRD: Showing NP-Card for 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0306428)

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Record Information

Version

2.0

Created at

2022-09-10 22:53:45 UTC

Updated at

2022-09-10 22:53:45 UTC

NP-MRD ID

NP0306428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

10,11-Dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic 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. 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Anchusa strigosa and Phlomis viscosa. 10,11-Dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516462D          

 47 52  0  0  0  0            999 V2000
    0.4452   -3.0106    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
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -2.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -1.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.1035    0.0000 O   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  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
    2.3645   -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  0  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  0  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
    6.0770   -5.2520    0.0000 C   0  0  0  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
    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  0  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
    0.7145   -5.9664    0.0000 C   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
    1.1270   -6.6809    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  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  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -7.3284    0.7854    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    1.4598    0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7006    2.1084    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636    2.8769    1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1646    2.5164   -0.8372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0244    3.4731   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    3.1627   -1.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8308    4.4267   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    2.4107   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510    0.9116   -1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2966    0.6226   -2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.4333   -0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4354   -0.2927    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -1.4258    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -1.1937   -0.4435 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5140    0.2558   -0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6657    1.0600    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    0.3108    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -0.9695    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -1.5492    1.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0002   -0.9494    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -1.8843    0.8142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9479   -2.2258    2.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.1648   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4850    0.6637   -0.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7786    0.6743    0.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    1.3870   -0.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0390    1.1035   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7546    1.8516   -1.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7430    3.6309   -1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    3.1305   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4943    4.3537   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2202   -1.7657   -0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4779   -1.8201   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8178    3.3108    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4924    5.0583   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0431    0.3719    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9893   -1.6222   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9924    0.2631   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1026    1.8384   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    0.9128    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -1.1132    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3121   -3.2368    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -4.6495    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -3.4707    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -3.9371   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 98  1  0
M  END


  Mrv1533004191516462D          

 47 52  0  0  0  0            999 V2000
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   -0.9031   -1.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -5.2520    0.0000 C   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
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    3.1895   -5.9664    0.0000 C   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
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    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  0  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
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    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -5.2520    0.0000 C   0  0  0  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
    0.7145   -5.9664    0.0000 C   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
    1.1270   -6.6809    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  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  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(COC2OC(CO)C(O)C(O)C2O)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-31(18-46-29-27(42)26(41)25(40)22(16-37)47-29)10-12-36(30(44)45)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(39)28(43)33(3,17-38)23(32)8-9-35(24,34)5/h6,20-29,37-43H,7-18H2,1-5H3,(H,44,45)

> <INCHI_KEY>
YCAFVPUWJHSDEU-UHFFFAOYSA-N

> <FORMULA>
C36H58O11

> <MOLECULAR_WEIGHT>
666.849

> <EXACT_MASS>
666.397912688

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43665547002584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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>
1.74

> <JCHEM_LOGP>
1.1875518673333318

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.191672915090344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.356724237408342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
170.94870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.831  -5.620   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      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.151  -5.093   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.598  -4.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.778  -5.556   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.225  -5.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.405  -6.019   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.852  -5.493   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.492  -3.513   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.939  -2.986   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.313  -2.523   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.580  -1.006   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.865  -3.050   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.686  -2.060   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   43   45                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   41                                             
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28   29   38                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   27   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   21   26   42                                             
CONECT   42   41                                                            
CONECT   43   23   18   44                                                  
CONECT   44   43    2                                                       
CONECT   45   18   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
10,11-Dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₆H₅₈O₁₁

Average Mass

666.8490 Da

Monoisotopic Mass

666.39791 Da

IUPAC Name

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(COC2OC(CO)C(O)C(O)C2O)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H58O11/c1-31(18-46-29-27(42)26(41)25(40)22(16-37)47-29)10-12-36(30(44)45)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(39)28(43)33(3,17-38)23(32)8-9-35(24,34)5/h6,20-29,37-43H,7-18H2,1-5H3,(H,44,45)

InChI Key

YCAFVPUWJHSDEU-UHFFFAOYSA-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
Anchusa strigosa	LOTUS Database	35616633
Phlomis viscosa	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-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	1.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.95 m³·mol⁻¹	ChemAxon
Polarizability	73.44 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0306428)

MOL for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0306428 (10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)