NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0288274)

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Record Information

Version

2.0

Created at

2022-09-09 17:54:32 UTC

Updated at

2022-09-09 17:54:32 UTC

NP-MRD ID

NP0288274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2R,3R,4S,5S,6R)-2-{[(4aS,5S,6aS,6bR,8aR,9R,10S,12aR,12bR,14bR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. (2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gymnema sylvestre. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(4aS,5S,6aS,6bR,8aR,9R,10S,12aR,12bR,14bR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219542D          

 45 50  0  0  1  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 25  1  6  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    2.3150   -0.1515   -5.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.0371   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -2.0969   -4.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -1.7070   -3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -2.3536   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.4249   -1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6576   -0.3536   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.9315   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.0090    0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9099   -0.2181   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    0.9518   -0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2147   -2.3114   -0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3410   -2.7305    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -1.5783    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.9384    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7075   -2.0551   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.1842   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.0813   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.8604   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    0.8040    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7627    1.3175    0.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5078    2.3430    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    2.0057   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    1.6320   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9315    0.3422    1.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1003    0.6656    3.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714   -0.9969    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5440   -0.9482   -1.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9278   -0.1413   -3.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.7824   -5.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4373   -2.7235   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3612    1.0418    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    1.7882   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2762   -1.5462    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.9829    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.7704    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9416    1.7336    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.2010    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -1.8696   -2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.7747   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.0975   -3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 25 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 18  9  1  0
 42 23  1  0
 42 28  1  0
 39 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  6
 11 59  1  6
 12 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  1
 15 64  1  0
 16 65  1  1
 17 66  1  0
 18 67  1  6
 19 68  1  0
 20 69  1  6
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  6
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  6
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 44103  1  6
 45104  1  0
 45105  1  0
M  END


  Mrv1652309092219542D          

 45 50  0  0  1  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 25  1  6  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-31(2)13-14-36(19-44-30-29(43)28(42)27(41)22(17-37)45-30)21(15-31)20-7-8-24-32(3)11-10-25(39)33(4,18-38)23(32)9-12-34(24,5)35(20,6)16-26(36)40/h7,21-30,37-43H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26+,27-,28+,29-,30-,32+,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
RRAZTJPJQBULKN-WVOYQXBZSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0486428604649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4aS,5S,6aS,6bR,8aR,9R,10S,12aR,12bR,14bR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.8399518083333306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.165621719159944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206835240441913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
169.38550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4aS,5S,6aS,6bR,8aR,9R,10S,12aR,12bR,14bR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   45                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   39                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   35   29   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   28   23   43                                             
CONECT   43   42                                                            
CONECT   44   25    6   45                                                  
CONECT   45   44    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@H]2C1

InChI Identifier

InChI=1S/C36H60O9/c1-31(2)13-14-36(19-44-30-29(43)28(42)27(41)22(17-37)45-30)21(15-31)20-7-8-24-32(3)11-10-25(39)33(4,18-38)23(32)9-12-34(24,5)35(20,6)16-26(36)40/h7,21-30,37-43H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26+,27-,28+,29-,30-,32+,33+,34-,35-,36-/m1/s1

InChI Key

RRAZTJPJQBULKN-WVOYQXBZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Gymnema sylvestre	LOTUS Database	35616633

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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen compound
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

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

162968792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0288274)

MOL for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0288274 ((2r,3r,4s,5s,6r)-2-{[(4as,5s,6as,6br,8ar,9r,10s,12ar,12br,14br)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)