NP-MRD: Showing NP-Card for Gypsoside (NP0076616)

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Record Information

Version

1.0

Created at

2022-04-28 21:48:30 UTC

Updated at

2022-04-28 21:48:30 UTC

NP-MRD ID

NP0076616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gypsoside

Description

(2R,3R,4R,5R,6S)-6-{[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Gypsoside is found in Glypsophila pacifica, Gypsophila pacifica and Gypsophila paniculata . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-6-{[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223482D          

124137  0  0  1  0            999 V2000
    6.0770    1.1270    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
    6.0770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  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
    5.2520    1.1270    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
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  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
    2.7770    1.1270    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
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    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
   -0.1105    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  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -5.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4730   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2980   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2980   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  1  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
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    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
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    7.3145    1.8414    0.0000 O   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
    8.5520    2.5559    0.0000 C   0  0  1  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
    8.5520    1.1270    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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  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
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  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
   11.4395   -1.0164    0.0000 O   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
   11.7806    1.4625    0.0000 O   0  0  0  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
    9.7895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.9145    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282223482D          

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   -4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    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
    7.7270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   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
    8.5520    2.5559    0.0000 C   0  0  1  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
    8.5520    1.1270    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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  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
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  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
   11.4395   -1.0164    0.0000 O   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
   11.7806    1.4625    0.0000 O   0  0  0  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
    9.7895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    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
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
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 15 22  1  0  0  0  0
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 16 25  1  1  0  0  0
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 37 38  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 67 72  1  1  0  0  0
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 11 75  1  6  0  0  0
  8 76  1  6  0  0  0
  5 77  1  1  0  0  0
  3 78  1  1  0  0  0
 78 79  2  0  0  0  0
  3 80  1  6  0  0  0
  2 81  1  6  0  0  0
 82 81  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 82 87  1  0  0  0  0
 87 88  1  1  0  0  0
 86 89  1  6  0  0  0
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 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
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 90 95  1  0  0  0  0
 93 96  1  1  0  0  0
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101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
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106107  1  0  0  0  0
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109110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
109114  1  0  0  0  0
113115  1  6  0  0  0
115116  1  0  0  0  0
112117  1  1  0  0  0
111118  1  6  0  0  0
110119  1  1  0  0  0
102120  1  6  0  0  0
101121  1  1  0  0  0
 84122  1  1  0  0  0
122123  2  0  0  0  0
122124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)CC[C@H](O[C@H]7O[C@H]([C@H](O[C@@H]8O[C@@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@@H]8O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)[C@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,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+,59-,60-,61-,62-,63-,65+,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80-/m1/s1

> <INCHI_KEY>
LAHSXXNOJMWHBH-WVPBMNGESA-N

> <FORMULA>
C80H126O44

> <MOLECULAR_WEIGHT>
1791.844

> <EXACT_MASS>
1790.762197337

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
176.95002659950447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-6-{[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-5.871409239333331

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.59055694135622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.321157521463496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470644568890707

> <JCHEM_POLAR_SURFACE_AREA>
682.6400000000003

> <JCHEM_REFRACTIVITY>
399.08389999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826  -7.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.596  -8.566   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.136  -8.566   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -7.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.596  -5.898   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.906  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.906  -9.899   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.446  -9.899   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.216 -11.233   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.756 -11.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.526  -9.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.756  -8.566   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.216  -8.566   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.066  -9.899   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.526 -12.567   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.446 -12.567   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.826  -9.899   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.596  -3.231   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -7.906   3.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -7.906   6.105   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.757  -2.826   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      21.991   2.730   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      20.584   4.771   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      19.044   4.771   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      22.894   3.437   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      25.204   7.438   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      25.974   8.772   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      25.204  10.106   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      23.664  10.106   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      22.894   8.772   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      22.894  11.439   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      23.664  12.773   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      25.974  11.439   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      27.514   8.772   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   81                                                  
CONECT    3    2    4   78   80                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   77                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   76                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   75                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   31   55                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   37                                                            
CONECT   55   30                                                            
CONECT   56   29   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   74                                                  
CONECT   61   60   62   73                                                  
CONECT   62   61   57   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   64   70                                                  
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   61                                                            
CONECT   74   60                                                            
CONECT   75   11                                                            
CONECT   76    8                                                            
CONECT   77    5                                                            
CONECT   78    3   79                                                       
CONECT   79   78                                                            
CONECT   80    3                                                            
CONECT   81    2   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85  122                                                  
CONECT   85   84   86   99                                                  
CONECT   86   85   87   89                                                  
CONECT   87   86   82   88                                                  
CONECT   88   87                                                            
CONECT   89   86   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92   98                                                  
CONECT   92   91   93   97                                                  
CONECT   93   92   94   96                                                  
CONECT   94   93   95                                                       
CONECT   95   94   90                                                       
CONECT   96   93                                                            
CONECT   97   92                                                            
CONECT   98   91                                                            
CONECT   99   85  100                                                       
CONECT  100   99  101  105                                                  
CONECT  101  100  102  121                                                  
CONECT  102  101  103  120                                                  
CONECT  103  102  104  108                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104  100                                                       
CONECT  106  104  107                                                       
CONECT  107  106                                                            
CONECT  108  103  109                                                       
CONECT  109  108  110  114                                                  
CONECT  110  109  111  119                                                  
CONECT  111  110  112  118                                                  
CONECT  112  111  113  117                                                  
CONECT  113  112  114  115                                                  
CONECT  114  113  109                                                       
CONECT  115  113  116                                                       
CONECT  116  115                                                            
CONECT  117  112                                                            
CONECT  118  111                                                            
CONECT  119  110                                                            
CONECT  120  102                                                            
CONECT  121  101                                                            
CONECT  122   84  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  274    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4R,5R,6S)-6-{[(3S,4S,4as,6ar,6BR,8ar,12as,14as,14BS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₈₀H₁₂₆O₄₄

Average Mass

1791.8440 Da

Monoisotopic Mass

1790.76220 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)CC[C@H](O[C@H]7O[C@H]([C@H](O[C@@H]8O[C@@H](CO)[C@@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@@H]8O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)[C@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,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+,59-,60-,61-,62-,63-,65+,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80-/m1/s1

InChI Key

LAHSXXNOJMWHBH-WVPBMNGESA-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
Glypsophila pacifica	-	KNApSAcK
Gypsophila pacifica	Plant	KNApSAcK
Gypsophila paniculata	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	0.05	ALOGPS
logP	-5.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	682.64 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	399.08 m³·mol⁻¹	ChemAxon
Polarizability	176.95 Å³	ChemAxon
Number of Rings	14	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

154496714

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gypsoside (NP0076616)

MOL for NP0076616 (Gypsoside)

3D MOL for NP0076616 (Gypsoside)

3D SDF for NP0076616 (Gypsoside)

3D-SDF for NP0076616 (Gypsoside)

PDB for NP0076616 (Gypsoside)

3D PDB for NP0076616 (Gypsoside)

SMILES for NP0076616 (Gypsoside)

INCHI for NP0076616 (Gypsoside)

Structure for NP0076616 (Gypsoside)

3D Structure for NP0076616 (Gypsoside)