NP-MRD: Showing NP-Card for Jenisseensoside D (NP0082345)

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Record Information

Version

1.0

Created at

2022-04-29 03:23:04 UTC

Updated at

2022-04-29 03:23:04 UTC

NP-MRD ID

NP0082345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jenisseensoside D

Description

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-({[(2S,3R,4S,5R,6R)-4-hydroxy-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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}-3,4-dihydroxy-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. Jenisseensoside D is found in Silene fortunei. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-({[(2S,3R,4S,5R,6R)-4-hydroxy-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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}-3,4-dihydroxy-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


  Mrv1652304292205232D          

 90 99  0  0  1  0            999 V2000
    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  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  2  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
   -0.4553    2.3388    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.7309    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    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
   -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
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  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
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  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
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    1.1270    0.0000 C   0  0  1  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
   10.6145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  2  0  0  0  0
 23 28  1  6  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
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 38 45  1  6  0  0  0
 37 46  1  1  0  0  0
 33 47  1  6  0  0  0
 32 48  1  1  0  0  0
 31 49  1  6  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 20 52  1  6  0  0  0
 16 53  1  6  0  0  0
 11 54  1  1  0  0  0
  9 55  1  1  0  0  0
  3 56  1  6  0  0  0
 56 57  2  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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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 81 82  1  0  0  0  0
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 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 82 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  0  0  0  0
 61 90  1  6  0  0  0
M  END

     RDKit          3D

182191  0  0  0  0  0  0  0  0999 V2000
   15.8638    0.3586    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7081    1.5530    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606    2.3356    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4660    3.5025   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3828    4.3189   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    4.0001    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531    4.9916    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746    4.8529    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    3.5917    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    2.4714    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    3.5890    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2090    2.3731    0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2036    2.2370   -0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0816    3.0272   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    0.7456   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0635    0.0914   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -0.7316   -1.6951 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4862   -2.0171   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -1.9011   -0.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7229   -3.0964    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -1.7054   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6793   -0.7560   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -1.3240   -2.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1676   -2.4646   -3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3164   -0.3450   -2.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8678   -0.3195   -3.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.5013    0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8624    0.0356    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -1.1784    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.7905    1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -1.7669    1.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2798   -3.2186    1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.9551    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -3.7691   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2523   -5.1352   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -3.4779   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -2.8039   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.6321   -0.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1297   -1.1875   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.9944   -1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -0.5548   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -0.5530   -0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9932   -0.1188   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2077    1.0021   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295   -1.3410   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205232D          

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    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
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    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
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    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    5.7507    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3770    1.1270    0.0000 C   0  0  1  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
   10.6145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    0.4125    0.0000 O   0  0  0  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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    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 22 23  1  0  0  0  0
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 11 54  1  1  0  0  0
  9 55  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0082345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C/C(=O)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](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79)/b17-12-/t28-,29+,33-,34+,35+,36+,37+,38-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57+,60-,61-,62+,63+,64+/m0/s1

> <INCHI_KEY>
OZOKLZWUTXESGO-JXQAPONMSA-N

> <FORMULA>
C64H92O26

> <MOLECULAR_WEIGHT>
1277.414

> <EXACT_MASS>
1276.587683082

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
132.4078547589008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.106837606333336

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.907200612998688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309936073384162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984273

> <JCHEM_POLAR_SURFACE_AREA>
403.34000000000015

> <JCHEM_REFRACTIVITY>
308.41380000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-({[(2S,3R,4S,5R,6R)-4-hydroxy-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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}-3,4-dihydroxy-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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.676  -3.231   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.735   4.969   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.734   0.770   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  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      16.734   8.772   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      17.504   7.438   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      16.734  11.439   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      15.194  11.439   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.884  10.106   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      12.884  12.773   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      14.424  12.773   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      10.574  11.439   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       9.804  10.106   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   56                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16   54                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   53                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   52                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   34   47                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   33                                                            
CONECT   48   32                                                            
CONECT   49   31   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   20                                                            
CONECT   53   16                                                            
CONECT   54   11                                                            
CONECT   55    9                                                            
CONECT   56    3   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   90                                                  
CONECT   62   61   63   77                                                  
CONECT   63   62   64   76                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   75                                                  
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   67                                                            
CONECT   76   63                                                            
CONECT   77   62   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   88                                                  
CONECT   86   85   87                                                       
CONECT   87   86   82                                                       
CONECT   88   85   89                                                       
CONECT   89   88                                                            
CONECT   90   61                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  198    0
END

View in JSmol

Synonyms

Value

Source

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

Generator

Chemical Formula

C₆₄H₉₂O₂₆

Average Mass

1277.4140 Da

Monoisotopic Mass

1276.58768 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C/C(=O)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](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79)/b17-12-/t28-,29+,33-,34+,35+,36+,37+,38-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57+,60-,61-,62+,63+,64+/m0/s1

InChI Key

OZOKLZWUTXESGO-JXQAPONMSA-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
Silene fortunei	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
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Fatty acid ester
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.27	ALOGPS
logP	2.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	403.34 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	308.41 m³·mol⁻¹	ChemAxon
Polarizability	132.41 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

162901299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Jenisseensoside D (NP0082345)

MOL for NP0082345 (Jenisseensoside D)

3D MOL for NP0082345 (Jenisseensoside D)

3D SDF for NP0082345 (Jenisseensoside D)

3D-SDF for NP0082345 (Jenisseensoside D)

PDB for NP0082345 (Jenisseensoside D)

3D PDB for NP0082345 (Jenisseensoside D)

SMILES for NP0082345 (Jenisseensoside D)

INCHI for NP0082345 (Jenisseensoside D)

Structure for NP0082345 (Jenisseensoside D)

3D Structure for NP0082345 (Jenisseensoside D)