NP-MRD: Showing NP-Card for Congmunoside XI (NP0085070)

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Record Information

Version

2.0

Created at

2022-04-29 05:40:26 UTC

Updated at

2022-04-29 05:40:26 UTC

NP-MRD ID

NP0085070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmunoside XI

Description

Congmunoside XI is found in Aralia elata . Based on a literature review very few articles have been published on (2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

 90 99  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
    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  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2744   -3.1128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0195   -3.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0590   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7265   -3.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0590   -2.0329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7265   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4801   -1.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -1.7779    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   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    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  1  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  2  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
   11.0270   -0.3020    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
    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
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    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  2  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
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
   -0.1105    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
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M  END

     RDKit          3D

181190  0  0  0  0  0  0  0  0999 V2000
    7.0618    1.2906   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    1.1387   -2.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8822    0.8832   -3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -0.0919   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.1008    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    1.3523    0.5780 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1592    2.2057    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8361   -2.7307    0.1105 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2420   -3.9921    0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923   -1.8044    1.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9901   -1.2565    1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6936    1.0643    3.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3321    1.7946    4.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2885   -2.5495   -2.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.1338   -1.5595   -1.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4546   -1.6524   -1.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207402D          

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   10.2744   -1.7779    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   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    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  1  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  2  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
   11.0270   -0.3020    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
    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  2  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
    0.3020   -0.3020    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
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   -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
   -0.1105    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    8.2717    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
    0.7145    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    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
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
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 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
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  2 89  1  0  0  0  0
 89 90  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-78-48-40(71)36(67)32(63)25(19-60)79-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)33(64)26(20-61)80-50)45(46(86-52)47(75)76)85-49-39(70)34(65)27(21-62)81-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)/t24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
WJMVZSDPGGYGNZ-ZWFYINFASA-N

> <FORMULA>
C59H94O28

> <MOLECULAR_WEIGHT>
1251.373

> <EXACT_MASS>
1250.593162387

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
129.76984920162937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-1.8059677626666648

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.64724436613602

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4097449765471195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6792663232649385

> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000001

> <JCHEM_REFRACTIVITY>
289.6138000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <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  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.179  -5.811   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.703  -7.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.643  -5.335   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.889  -6.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.643  -3.795   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.889  -2.890   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.296  -3.516   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.179  -3.319   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.734   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.976  12.773   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.976  15.440   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.206  16.774   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       3.644  12.773   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48   89                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   46                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29   18   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   12   43                                                  
CONECT   43   42                                                            
CONECT   44   10   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    5   47   48                                             
CONECT   47   46                                                            
CONECT   48   46    2   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   89                                                  
CONECT   53   52   54   55   61                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   53   62   87                                             
CONECT   62   61   63   86                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   85                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   85                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   83                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   74   84                                                  
CONECT   84   83                                                            
CONECT   85   71   64                                                       
CONECT   86   62                                                            
CONECT   87   61   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   52    2   90                                             
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  198    0
END

View in JSmol

Synonyms

Value

Source

(2S,3S,4R,5R,6R)-6-{[(3S,4ar,6ar,6BS,8as,12as,14ar,14BR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₅₉H₉₄O₂₈

Average Mass

1251.3730 Da

Monoisotopic Mass

1250.59316 Da

IUPAC Name

(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-78-48-40(71)36(67)32(63)25(19-60)79-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)33(64)26(20-61)80-50)45(46(86-52)47(75)76)85-49-39(70)34(65)27(21-62)81-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)/t24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m0/s1

InChI Key

WJMVZSDPGGYGNZ-ZWFYINFASA-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
Aralia elata	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	0.52	ALOGPS
logP	-1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	450.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	289.61 m³·mol⁻¹	ChemAxon
Polarizability	129.77 Å³	ChemAxon
Number of Rings	10	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

C00054781

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

163183881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Congmunoside XI (NP0085070)

MOL for NP0085070 (Congmunoside XI)

3D MOL for NP0085070 (Congmunoside XI)

3D SDF for NP0085070 (Congmunoside XI)

3D-SDF for NP0085070 (Congmunoside XI)

PDB for NP0085070 (Congmunoside XI)

3D PDB for NP0085070 (Congmunoside XI)

SMILES for NP0085070 (Congmunoside XI)

INCHI for NP0085070 (Congmunoside XI)

Structure for NP0085070 (Congmunoside XI)

3D Structure for NP0085070 (Congmunoside XI)