NP-MRD: Showing NP-Card for Ageratoside A2 (NP0076117)

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Record Information

Version

1.0

Created at

2022-04-28 21:17:14 UTC

Updated at

2022-04-28 21:17:14 UTC

NP-MRD ID

NP0076117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ageratoside A2

Description

(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R)-3-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-3-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,8-dihydroxy-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-icosahydropicene-4-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. Ageratoside A2 is found in Aster ageratoides Turez var. ovatus Nakai . Based on a literature review very few articles have been published on (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R)-3-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-3-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,8-dihydroxy-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-icosahydropicene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223172D          

 90 99  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  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
    1.1270   -1.7309    0.0000 O   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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.6282   -1.8369    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  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
   -0.5230   -3.1599    0.0000 C   0  0  0  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
   -1.7605   -2.4454    0.0000 C   0  0  2  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
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   -2.9980   -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  2  0  0  0  0  0  0  0  0  0
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   -3.8230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    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   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   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
   -3.8230    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0025    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    2.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1586    1.8806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9656    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    3.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    3.0275    0.0000 O   0  0  0  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
   -2.5855   -2.4454    0.0000 O   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
    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
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -1.5637    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
    7.7270    1.1270    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  2  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
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    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  1  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  2  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  2  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
   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    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  1  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
 17 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
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  1 90  1  6  0  0  0
M  END

     RDKit          3D

184193  0  0  0  0  0  0  0  0999 V2000
  -12.5771   -1.9107    3.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4282   -0.9611    3.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9616   -0.4585    4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8867   -0.6490    1.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7762    0.2491    1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6947   -0.5952    1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0935   -1.4901    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.1270    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    1.4427    1.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4967    2.0396    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7763   -1.8457   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3087   -3.9298    0.5417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7085   -5.0358   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -4.5101    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -3.5027    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1946   -1.7515    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -1.8029    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7800    0.9202   -0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0469    1.8811   -1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853    2.8341   -1.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223172D          

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    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  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  1  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
    1.1270   -1.7309    0.0000 O   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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    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  2  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
    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  1  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  2  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  2  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
   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
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M  END
> <DATABASE_ID>
NP0076117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(O)=O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H94O30/c1-23-41(83-24(2)64)43(87-51-45(75)59(79,21-63)22-81-51)40(74)49(82-23)88-44-34(68)28(66)20-80-50(44)90-53(78)60-14-13-54(3,4)15-26(60)25-9-10-31-55(5)16-27(65)46(58(8,52(76)77)32(55)11-12-56(31,6)57(25,7)17-33(60)67)89-48-39(73)37(71)42(30(19-62)85-48)86-47-38(72)36(70)35(69)29(18-61)84-47/h9,23,26-51,61-63,65-75,79H,10-22H2,1-8H3,(H,76,77)/t23-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,55+,56+,57+,58-,59+,60+/m0/s1

> <INCHI_KEY>
SNLRXOXNOOMLEI-IRBAWHNVSA-N

> <FORMULA>
C60H94O30

> <MOLECULAR_WEIGHT>
1295.382

> <EXACT_MASS>
1294.582991627

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
133.0210610559659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R)-3-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-3-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,8-dihydroxy-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-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-3.257892412999997

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.544928995816738

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.087578584714881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679974629747753

> <JCHEM_POLAR_SURFACE_AREA>
476.4200000000002

> <JCHEM_REFRACTIVITY>
296.2053

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4R,5R)-3-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-3-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.596  -3.231   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  -1.897   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.446   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.605   2.265   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.285   3.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.618   4.541   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.763   3.511   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.269   3.831   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.007   5.954   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.510   5.796   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.044   5.651   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.009  -0.657   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.596  -2.919   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.584   4.771   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.044   4.771   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      22.894   3.437   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6   90                                                  
CONECT    2    1    3   67                                                  
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   62                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   61                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   60                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   59                                                  
CONECT   33   32   34   58                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   57                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   38   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54   55                                             
CONECT   52   51   48   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   51   56                                                       
CONECT   56   55                                                            
CONECT   57   37                                                            
CONECT   58   33                                                            
CONECT   59   32                                                            
CONECT   60   11                                                            
CONECT   61    8                                                            
CONECT   62    5                                                            
CONECT   63    3                                                            
CONECT   64    3   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67    2   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   88                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   72   68   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   71   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79   87                                                  
CONECT   79   78   80   86                                                  
CONECT   80   79   81   85                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81   77                                                       
CONECT   83   81   84                                                       
CONECT   84   83                                                            
CONECT   85   80                                                            
CONECT   86   79                                                            
CONECT   87   78                                                            
CONECT   88   70   89                                                       
CONECT   89   88                                                            
CONECT   90    1                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  198    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,4AR,6ar,6BS,8R,8ar,12as,14ar,14BR)-8a-({[(2S,3R,4R,5R)-3-{[(2S,3R,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-3-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,8-dihydroxy-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-icosahydropicene-4-carboxylate

Generator

Chemical Formula

C₆₀H₉₄O₃₀

Average Mass

1295.3820 Da

Monoisotopic Mass

1294.58299 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(O)=O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C60H94O30/c1-23-41(83-24(2)64)43(87-51-45(75)59(79,21-63)22-81-51)40(74)49(82-23)88-44-34(68)28(66)20-80-50(44)90-53(78)60-14-13-54(3,4)15-26(60)25-9-10-31-55(5)16-27(65)46(58(8,52(76)77)32(55)11-12-56(31,6)57(25,7)17-33(60)67)89-48-39(73)37(71)42(30(19-62)85-48)86-47-38(72)36(70)35(69)29(18-61)84-47/h9,23,26-51,61-63,65-75,79H,10-22H2,1-8H3,(H,76,77)/t23-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,55+,56+,57+,58-,59+,60+/m0/s1

InChI Key

SNLRXOXNOOMLEI-IRBAWHNVSA-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
Aster ageratoides Turez var. ovatus Nakai	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
12-alpha-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Tetrahydrofuran
Tertiary alcohol
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	0.03	ALOGPS
logP	-3.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	476.42 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	296.21 m³·mol⁻¹	ChemAxon
Polarizability	133.02 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

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

162961030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ageratoside A2 (NP0076117)

MOL for NP0076117 (Ageratoside A2)

3D MOL for NP0076117 (Ageratoside A2)

3D SDF for NP0076117 (Ageratoside A2)

3D-SDF for NP0076117 (Ageratoside A2)

PDB for NP0076117 (Ageratoside A2)

3D PDB for NP0076117 (Ageratoside A2)

SMILES for NP0076117 (Ageratoside A2)

INCHI for NP0076117 (Ageratoside A2)

Structure for NP0076117 (Ageratoside A2)

3D Structure for NP0076117 (Ageratoside A2)