NP-MRD: Showing NP-Card for (-)-Berneuxia saponin A (NP0079435)

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Record Information

Version

2.0

Created at

2022-04-29 00:28:07 UTC

Updated at

2022-04-29 00:28:07 UTC

NP-MRD ID

NP0079435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Berneuxia saponin A

Description

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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. (-)-Berneuxia saponin A is found in Berneuxia thibetica. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(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


  Mrv1652304292202282D          

 85 93  0  0  1  0            999 V2000
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  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
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    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
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  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
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  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
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  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
   -2.1730   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730   -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
   -3.4105    0.4125    0.0000 C   0  0  2  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
   -4.6480    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9093   -1.1225    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
   -5.8855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4017   -1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -3.8743    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
   -5.8855   -5.3033    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
   -3.4105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  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
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.6619    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
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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  9 84  1  0  0  0  0
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M  END

     RDKit          3D

179187  0  0  0  0  0  0  0  0999 V2000
   13.0664    1.9772   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.1162   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    3.4327   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1538    4.5872   -3.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895    2.7084   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862    3.0449   -1.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    1.6258   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634    0.9461   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5992   -0.4870   -0.6328 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2961   -0.5951   -2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212   -1.4633    0.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8554   -2.5184    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4410   -3.1227   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0730   -0.9346    1.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6453    0.2808    1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    1.0662    1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3724    2.5574    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608    0.8235    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -0.8355    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.5845    2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.4613    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -0.9326    1.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2963   -1.3521    1.3538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0906   -2.4722    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.1419    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.5978    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -0.2633    0.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4345   -0.2906    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.3455    0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6634    1.6479    0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    2.3888   -0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9503    3.5691    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    4.3455   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    3.7752    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.6735   -1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4362    1.3336   -2.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    0.4078   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9653    0.8335   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720    0.4728   -0.8382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4041    1.6915   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1928    1.2906   -2.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4813    2.5108   -3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.1095   -3.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5168    0.7466   -2.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5456    1.5083   -2.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5005    0.9045   -0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3711    2.2679   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4716    2.8409    0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0102    3.7341   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1220    4.4005   -0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3289    3.5166   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202282D          

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   -7.1230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  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
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    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7507    2.6619    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
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79-52)81-50-38(69)36(67)33(64)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
BSTIFOMKFZNLER-JKKWCMOBSA-N

> <FORMULA>
C59H94O26

> <MOLECULAR_WEIGHT>
1219.375

> <EXACT_MASS>
1218.603333147

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
129.4314927578028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.7614694466666703

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.80593430578622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643309271107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505494673571

> <JCHEM_POLAR_SURFACE_AREA>
420.6600000000001

> <JCHEM_REFRACTIVITY>
289.7272

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(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      15.964   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.734   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.297  -2.095   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.676   4.771   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.083  -2.605   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -11.756  -5.898   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.986  -7.232   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -11.756  -8.566   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.066  -7.232   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.296  -5.898   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.066  -4.565   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -15.606  -7.232   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -14.066  -9.899   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -10.986  -9.899   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.826  -7.232   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      10.735   4.969   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1                                                            
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   84   85                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15   82                                             
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   81                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22   80                                             
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23   79                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   21   27   78                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   25   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   75                                                  
CONECT   37   36   38   74                                                  
CONECT   38   37   39   52                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43   51                                                       
CONECT   51   50                                                            
CONECT   52   38   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   72                                                  
CONECT   56   55   57   71                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   61   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   56                                                            
CONECT   72   55   73                                                       
CONECT   73   72                                                            
CONECT   74   37                                                            
CONECT   75   36   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   26                                                            
CONECT   79   22                                                            
CONECT   80   17                                                            
CONECT   81   15                                                            
CONECT   82   12   83                                                       
CONECT   83   82                                                            
CONECT   84    9                                                            
CONECT   85    9                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  186    0
END

View in JSmol

Synonyms

Value

Source

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

Generator

Chemical Formula

C₅₉H₉₄O₂₆

Average Mass

1219.3750 Da

Monoisotopic Mass

1218.60333 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI Identifier

InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79-52)81-50-38(69)36(67)33(64)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41+,42-,43-,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1

InChI Key

BSTIFOMKFZNLER-JKKWCMOBSA-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
Berneuxia thibetica	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
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
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
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	1	ALOGPS
logP	-0.76	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	420.66 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	289.73 m³·mol⁻¹	ChemAxon
Polarizability	129.43 Å³	ChemAxon
Number of Rings	9	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

162883179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Berneuxia saponin A (NP0079435)

MOL for NP0079435 ((-)-Berneuxia saponin A)

3D MOL for NP0079435 ((-)-Berneuxia saponin A)

3D SDF for NP0079435 ((-)-Berneuxia saponin A)

3D-SDF for NP0079435 ((-)-Berneuxia saponin A)

PDB for NP0079435 ((-)-Berneuxia saponin A)

3D PDB for NP0079435 ((-)-Berneuxia saponin A)

SMILES for NP0079435 ((-)-Berneuxia saponin A)

INCHI for NP0079435 ((-)-Berneuxia saponin A)

Structure for NP0079435 ((-)-Berneuxia saponin A)

3D Structure for NP0079435 ((-)-Berneuxia saponin A)