NP-MRD: Showing NP-Card for 10-({4,5-dihydroxy-3-[(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 (NP0230857)

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Record Information

Version

2.0

Created at

2022-09-06 11:26:51 UTC

Updated at

2022-09-06 11:26:51 UTC

NP-MRD ID

NP0230857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-({4,5-dihydroxy-3-[(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

Description

10-({4,5-Dihydroxy-3-[(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. 10-({4,5-dihydroxy-3-[(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 is found in Eleutherococcus senticosus. 10-({4,5-Dihydroxy-3-[(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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517142D          

 54 60  0  0  0  0            999 V2000
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
    8.0985   -0.4805    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -0.2154    1.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1720    0.6777    0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.1619    0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3817    1.0761   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.6330   -0.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1366    1.5225   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    0.2736   -1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.1594   -1.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4387   -0.1259   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.3496   -1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.4707   -0.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0111   -1.7683   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4532    0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1060   -1.0489    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.1955    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.0656    0.9478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1741    1.0994    1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.3800   -0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6395    0.6321   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    0.5739   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    0.1358   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.1019    0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8933    0.7740   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3086    0.8482   -0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2083    1.7093    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545    1.4736   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8708    2.5297   -0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7998   -0.5032    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -1.3712    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4971   -2.0049   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5581   -2.1767    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -1.8831    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.3895    1.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4573    0.1634    2.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.7775   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -0.4485    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.2010   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    1.8671   -2.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    3.1045   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.9151   -1.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7879    5.0843   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    3.1495    0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8258    3.5697    1.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -1.1529   -0.4148 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8279   -1.7318   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9155   -2.1480    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2740   -3.1688   -0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846   -1.4653    0.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3738    2.2896   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.1959   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1477    1.4049   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -1.9571   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4963    0.6614    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.4474    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -2.0677    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.1571    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.1930    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.7058    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    1.8311    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7207   -2.2258    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -2.4625    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8238    0.0280    3.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6546   -0.7995    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.9936    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -2.8225    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -2.6282   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -2.4014   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    3.7188   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    2.9320   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    4.2492   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    5.6197   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    3.3064    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253    4.2253    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5793   -2.2428    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396   -2.5374    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -3.8475   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   -1.1822   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   -1.7936    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 14 40  1  0
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  7  6  1  0
 40  9  1  0
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  1 55  1  0
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  2 58  1  1
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 47111  1  1
 48112  1  0
 45109  1  1
 46110  1  0
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  7 61  1  1
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 39100  1  0
 35 93  1  0
 29 88  1  0
 41101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
 49113  1  6
 50114  1  0
 51115  1  1
 52116  1  0
 53117  1  6
 54118  1  0
M  END


  Mrv1533004241517142D          

 54 60  0  0  0  0            999 V2000
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   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230857

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CCC5(CCC43C)C(O)=O)C(O)=O)C2(C)C)C(O)C(O)C1O

> <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)

> <INCHI_KEY>
GBMCCWVDXLJPRP-UHFFFAOYSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.37517595889472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-({4,5-dihydroxy-3-[(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>
212.67

> <JCHEM_REFRACTIVITY>
192.6621000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({4,5-dihydroxy-3-[(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

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.151  -2.607   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.063  -0.100   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   38                                             
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   43                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36   40                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   23   28   39                                             
CONECT   39   38                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   31   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   20   15   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    4   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
10-({4,5-dihydroxy-3-[(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

10-({4,5-dihydroxy-3-[(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

Traditional Name

10-({4,5-dihydroxy-3-[(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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CCC5(CCC43C)C(O)=O)C(O)=O)C2(C)C)C(O)C(O)C1O

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)

InChI Key

GBMCCWVDXLJPRP-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
Eleutherococcus senticosus	LOTUS Database	35616633

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	82.38 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

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-({4,5-dihydroxy-3-[(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 (NP0230857)

MOL for NP0230857 (10-({4,5-dihydroxy-3-[(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)

3D MOL for NP0230857 (10-({4,5-dihydroxy-3-[(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)

3D SDF for NP0230857 (10-({4,5-dihydroxy-3-[(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)

3D-SDF for NP0230857 (10-({4,5-dihydroxy-3-[(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)

PDB for NP0230857 (10-({4,5-dihydroxy-3-[(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)

3D PDB for NP0230857 (10-({4,5-dihydroxy-3-[(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)

SMILES for NP0230857 (10-({4,5-dihydroxy-3-[(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)

INCHI for NP0230857 (10-({4,5-dihydroxy-3-[(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)

Structure for NP0230857 (10-({4,5-dihydroxy-3-[(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)

3D Structure for NP0230857 (10-({4,5-dihydroxy-3-[(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)