NP-MRD: Showing NP-Card for (-)-Hydrocosisaponin E (NP0073534)

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Record Information

Version

2.0

Created at

2022-04-28 18:46:10 UTC

Updated at

2022-04-28 18:46:10 UTC

NP-MRD ID

NP0073534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Hydrocosisaponin E

Description

(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-4,5-dihydroxy-10-{[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetate 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. (-)-Hydrocosisaponin E is found in Hydrocotyle sibthorpioides . Based on a literature review very few articles have been published on (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-4,5-dihydroxy-10-{[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220462D          

 80 88  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   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    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  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
    4.0145    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  2  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    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  1  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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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   -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
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   -3.8230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5855    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6480    1.1270    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
    2.6907    1.9475    0.0000 C   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
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    8.5520    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
  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  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  1  0  0  0
 11 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
 10 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  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  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
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  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
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 38 43  1  6  0  0  0
 37 44  1  1  0  0  0
 36 45  1  6  0  0  0
 32 46  1  1  0  0  0
 31 47  1  6  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 11 71  1  6  0  0  0
  4 72  1  6  0  0  0
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  3 74  1  1  0  0  0
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  1 79  1  0  0  0  0
  1 80  1  0  0  0  0
M  END

     RDKit          3D

170178  0  0  0  0  0  0  0  0999 V2000
   13.6534    1.2864    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2723    0.8601   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0399    0.3998   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2856    0.9764    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232    0.6035    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6108   -0.5353    1.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2908   -1.6554    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -0.8369    1.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   -0.8993    3.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -1.9214    3.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654   -2.1204    1.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5871   -2.5335    0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -2.2438    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.1622    0.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9584   -0.4972   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.0313    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.5988    2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.2866    3.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -0.4100    1.9307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7689   -0.5263    1.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2967   -1.6213    2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.8067    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3838    1.1099   -0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9417    0.6318   -3.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4287    1.6093   -4.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106    1.0251   -4.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1287    0.2515   -2.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6825   -0.9094   -2.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0339    0.1135   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5175    2.3703   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    3.0986   -2.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4510    4.3848   -1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    5.1669   -1.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3932    5.3244   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220462D          

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   -0.9355   -2.4454    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
   -3.4105   -2.4454    0.0000 C   0  0  1  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
   -4.6480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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  2  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    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
   -5.8855   -1.0164    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  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
   -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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   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
   -2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.1270    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
    2.6907    1.9475    0.0000 C   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
    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  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
    8.5520    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
  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  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  1  0  0  0
 11 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
 10 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  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  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
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  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
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 38 43  1  6  0  0  0
 37 44  1  1  0  0  0
 36 45  1  6  0  0  0
 32 46  1  1  0  0  0
 31 47  1  6  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
 51 56  1  6  0  0  0
 50 57  1  1  0  0  0
 49 58  1  6  0  0  0
 30 59  1  1  0  0  0
 59 60  1  0  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 64 67  1  6  0  0  0
 63 68  1  1  0  0  0
 62 69  1  1  0  0  0
 20 70  1  6  0  0  0
 11 71  1  6  0  0  0
  4 72  1  6  0  0  0
 72 73  1  0  0  0  0
  3 74  1  1  0  0  0
  2 75  1  6  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
  1 79  1  0  0  0  0
  1 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=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](CO[C@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O25/c1-22(59)74-45-44(71)55(21-58)24(15-50(45,2)3)23-9-10-30-52(6)13-12-32(51(4,5)29(52)11-14-53(30,7)54(23,8)16-31(55)61)78-49-43(80-48-40(69)37(66)35(64)27(18-57)76-48)41(70)42(79-47-39(68)36(65)34(63)26(17-56)75-47)28(77-49)20-73-46-38(67)33(62)25(60)19-72-46/h9,24-49,56-58,60-71H,10-21H2,1-8H3/t24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m1/s1

> <INCHI_KEY>
VBKZXECSBACGRC-YVHSHUGRSA-N

> <FORMULA>
C55H90O25

> <MOLECULAR_WEIGHT>
1151.3

> <EXACT_MASS>
1150.577118398

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
121.50156850761334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-4,5-dihydroxy-10-{[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-3.2701308336666672

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187620579050378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75184884778691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536624

> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000001

> <JCHEM_REFRACTIVITY>
270.7627000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-4,5-dihydroxy-10-{[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl acetate

> <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  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   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  -0.564   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       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.954   3.437   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      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.056  -0.564   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.564  -8.566   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.874  -7.232   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.746  -4.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.366  -7.232   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.056   4.771   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.136   4.771   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.676   2.104   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.735   4.969   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   79   80                                             
CONECT    2    1    3   75                                                  
CONECT    3    2    4   74                                                  
CONECT    4    3    5   14   72                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   17   71                                             
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21   70                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   59                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36                                                            
CONECT   46   32                                                            
CONECT   47   31   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49                                                            
CONECT   59   30   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   69                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64                                                            
CONECT   68   63                                                            
CONECT   69   62                                                            
CONECT   70   20                                                            
CONECT   71   11                                                            
CONECT   72    4   73                                                       
CONECT   73   72                                                            
CONECT   74    3                                                            
CONECT   75    2   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END

View in JSmol

Synonyms

Value	Source
(3R,4R,4AR,5R,6as,6BR,8ar,10S,12ar,12BR,14BR)-4,5-dihydroxy-10-{[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-6-({[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl acetic acid	Generator

Chemical Formula

C₅₅H₉₀O₂₅

Average Mass

1151.3000 Da

Monoisotopic Mass

1150.57712 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=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](CO[C@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2CC1(C)C

InChI Identifier

InChI=1S/C55H90O25/c1-22(59)74-45-44(71)55(21-58)24(15-50(45,2)3)23-9-10-30-52(6)13-12-32(51(4,5)29(52)11-14-53(30,7)54(23,8)16-31(55)61)78-49-43(80-48-40(69)37(66)35(64)27(18-57)76-48)41(70)42(79-47-39(68)36(65)34(63)26(17-56)75-47)28(77-49)20-73-46-38(67)33(62)25(60)19-72-46/h9,24-49,56-58,60-71H,10-21H2,1-8H3/t24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m1/s1

InChI Key

VBKZXECSBACGRC-YVHSHUGRSA-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
Hydrocotyle sibthorpioides	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
O-glycosyl compound
Glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	0.11	ALOGPS
logP	-3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	403.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	270.76 m³·mol⁻¹	ChemAxon
Polarizability	121.5 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

163007223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Hydrocosisaponin E (NP0073534)

MOL for NP0073534 ((-)-Hydrocosisaponin E)

3D MOL for NP0073534 ((-)-Hydrocosisaponin E)

3D SDF for NP0073534 ((-)-Hydrocosisaponin E)

3D-SDF for NP0073534 ((-)-Hydrocosisaponin E)

PDB for NP0073534 ((-)-Hydrocosisaponin E)

3D PDB for NP0073534 ((-)-Hydrocosisaponin E)

SMILES for NP0073534 ((-)-Hydrocosisaponin E)

INCHI for NP0073534 ((-)-Hydrocosisaponin E)

Structure for NP0073534 ((-)-Hydrocosisaponin E)

3D Structure for NP0073534 ((-)-Hydrocosisaponin E)