NP-MRD: Showing NP-Card for Decaisoside C (NP0085075)

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Record Information

Version

2.0

Created at

2022-04-29 05:40:44 UTC

Updated at

2022-04-29 05:40:45 UTC

NP-MRD ID

NP0085075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decaisoside C

Description

Decaisoside C is found in Decaisnea fargesii. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

102112  0  0  1  0            999 V2000
    3.1895    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  1  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
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   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
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  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
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    0.4125    0.0000 H   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   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  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
    8.9645   -1.0164    0.0000 C   0  0  2  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
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  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    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  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
    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  1  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
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   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
    1.9520   -0.3020    0.0000 H   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
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   -0.4733   -0.5841    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
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    1.1270    1.1270    0.0000 C   0  0  1  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
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    8.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9520    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   10.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   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
    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  1  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
  2  1  1  1  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 23 26  1  0  0  0  0
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 30 31  1  6  0  0  0
 18 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  6  0  0  0
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 37 38  1  1  0  0  0
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 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
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  2 49  1  0  0  0  0
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 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
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M  END

     RDKit          3D

201211  0  0  0  0  0  0  0  0999 V2000
   17.9854   -0.7544    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5667   -0.5204    0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7207   -0.1366   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872    0.3231    0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4588   -0.6015    0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   -0.3460   -0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0626   -0.4380   -0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7241    0.4841    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3941    0.2027    2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7069   -0.9878    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -1.1425    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062   -0.2432    1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7219   -0.5982    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -1.2789    0.5586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7826   -2.5028   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36135  1  1
 38136  1  1
 40137  1  0
 40138  1  0
 41139  1  6
 42140  1  0
 43141  1  1
 45142  1  1
 47143  1  1
 48144  1  0
 48145  1  0
 49146  1  0
 50147  1  1
 51148  1  0
 52149  1  1
 53150  1  0
 54151  1  1
 55152  1  0
 56153  1  6
 58154  1  6
 60155  1  1
 61156  1  0
 61157  1  0
 61158  1  0
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 63160  1  0
 64161  1  1
 65162  1  0
 66163  1  1
 67164  1  0
 69165  1  0
 69166  1  0
 69167  1  0
 70168  1  0
 70169  1  0
 70170  1  0
 71171  1  1
 72172  1  0
 72173  1  0
 73174  1  0
 73175  1  0
 75176  1  0
 75177  1  0
 75178  1  0
 77179  1  0
 77180  1  0
 77181  1  0
 78182  1  0
 78183  1  0
 79184  1  0
 79185  1  0
 80186  1  6
 81187  1  0
 82188  1  6
 83189  1  0
 84190  1  6
 85191  1  0
 86192  1  6
 87193  1  0
 88194  1  1
 89195  1  0
  2 99  1  1
  1 96  1  0
  1 97  1  0
  1 98  1  0
 94200  1  1
 95201  1  0
 92198  1  1
 93199  1  0
 90196  1  1
 91197  1  0
M  END


  Mrv1652304292207402D          

102112  0  0  1  0            999 V2000
    3.1895    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  1  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
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   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
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  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
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    0.4125    0.0000 H   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   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  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
    8.9645   -1.0164    0.0000 C   0  0  2  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
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  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    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 99100  1  0  0  0  0
100101  1  0  0  0  0
 53101  1  0  0  0  0
  2101  1  0  0  0  0
101102  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)CC4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O[C@]8([H])OC[C@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(C)(C)[C@]7([H])CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H106O30/c1-25-36(69)40(73)45(78)54(86-25)93-51-31(22-67)89-53(49(82)44(51)77)85-24-32-39(72)43(76)48(81)57(90-32)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)91-58-52(94-55-46(79)41(74)37(70)26(2)87-55)50(29(68)23-84-58)92-56-47(80)42(75)38(71)30(21-66)88-56/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1

> <INCHI_KEY>
ZUXLVGNCMHCLEM-MZMALAHHSA-N

> <FORMULA>
C65H106O30

> <MOLECULAR_WEIGHT>
1367.533

> <EXACT_MASS>
1366.676892013

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
201

> <JCHEM_AVERAGE_POLARIZABILITY>
140.67096643142398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-1.8032580130000007

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.00682834643605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611164980938712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634301547

> <JCHEM_POLAR_SURFACE_AREA>
471.7400000000002

> <JCHEM_REFRACTIVITY>
319.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      15.194   0.770   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      19.814  -1.897   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      17.504   2.104   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.976  12.773   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -2.516  12.773   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -0.976  15.440   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       1.334  16.774   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0       0.564  15.440   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0       2.104  18.108   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       3.644  18.108   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       1.334  19.442   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       2.104  20.775   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -0.206  19.442   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -0.976  20.775   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -0.976  18.108   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.516  18.108   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -0.206  16.774   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       1.334  11.439   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49  101                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   47                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30                                                            
CONECT   32   18   12   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   43                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    5   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    2   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54  101                                                  
CONECT   54   53   55   56   62                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   54   63   99                                             
CONECT   63   62   64   98                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   97                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   97                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   96                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   93                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84   92                                             
CONECT   83   82                                                            
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   82                                                       
CONECT   93   80   94   96                                                  
CONECT   94   93   95                                                       
CONECT   95   94                                                            
CONECT   96   93   75                                                       
CONECT   97   72   65                                                       
CONECT   98   63                                                            
CONECT   99   62  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100   53    2  102                                             
CONECT  102  101                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  224    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4as,6as,6BR,8ar,10S,12ar,12BR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Generator

Chemical Formula

C₆₅H₁₀₆O₃₀

Average Mass

1367.5330 Da

Monoisotopic Mass

1366.67689 Da

IUPAC Name

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR)-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)CC4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O[C@]8([H])OC[C@H](O)[C@H](O[C@]9([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(C)(C)[C@]7([H])CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C65H106O30/c1-25-36(69)40(73)45(78)54(86-25)93-51-31(22-67)89-53(49(82)44(51)77)85-24-32-39(72)43(76)48(81)57(90-32)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)91-58-52(94-55-46(79)41(74)37(70)26(2)87-55)50(29(68)23-84-58)92-56-47(80)42(75)38(71)30(21-66)88-56/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1

InChI Key

ZUXLVGNCMHCLEM-MZMALAHHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Decaisnea fargesii	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.82	ALOGPS
logP	-1.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	471.74 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	319.07 m³·mol⁻¹	ChemAxon
Polarizability	140.67 Å³	ChemAxon
Number of Rings	11	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

C00054786

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

163183880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Decaisoside C (NP0085075)

MOL for NP0085075 (Decaisoside C)

3D MOL for NP0085075 (Decaisoside C)

3D SDF for NP0085075 (Decaisoside C)

3D-SDF for NP0085075 (Decaisoside C)

PDB for NP0085075 (Decaisoside C)

3D PDB for NP0085075 (Decaisoside C)

SMILES for NP0085075 (Decaisoside C)

INCHI for NP0085075 (Decaisoside C)

Structure for NP0085075 (Decaisoside C)

3D Structure for NP0085075 (Decaisoside C)