NP-MRD: Showing NP-Card for (-)-Acutanguloside D methyl ester (NP0078276)

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Record Information

Version

2.0

Created at

2022-04-28 23:22:15 UTC

Updated at

2022-04-28 23:22:15 UTC

NP-MRD ID

NP0078276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Acutanguloside D methyl ester

Description

Methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate 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. (-)-Acutanguloside D methyl ester is found in Barringtonia acutangula . Based on a literature review very few articles have been published on methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201222D          

 84 93  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  1  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  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    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
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  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  2  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  0  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  2  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  1  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  2  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
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  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
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    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
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    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  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
 12 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  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
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 30 35  1  1  0  0  0
 11 36  1  6  0  0  0
 10 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 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
 53 54  1  0  0  0  0
 54 49  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 62 67  1  0  0  0  0
 57 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 71 76  1  0  0  0  0
 56 77  1  0  0  0  0
 56 78  1  0  0  0  0
 53 79  1  1  0  0  0
 79 80  1  0  0  0  0
 52 81  1  6  0  0  0
 50 82  1  6  0  0  0
 45 83  1  1  0  0  0
  2 84  1  1  0  0  0
M  END

     RDKit          3D

170179  0  0  0  0  0  0  0  0999 V2000
   -7.5017    5.1276    4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9612    4.6836    3.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    3.4377    3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492    2.6786    4.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289    2.9720    1.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3199    1.6801    1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.1992    0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9682    0.4332    0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    1.0715   -0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8804    1.5492    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.4609    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.5166    0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0465   -1.8519    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.0056   -0.7676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1291   -0.8965   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.8550   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.0030   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1137   -2.4797   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.4038    0.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5063   -0.8460    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -0.7451    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.4998    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.4293    1.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5992    0.9650    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    1.1249    2.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6216    0.3204    3.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    2.6055    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    0.8778    0.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2020    0.9893    0.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482    1.9152    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949    2.6940   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894    2.0140    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    2.9187   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    2.9864   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1473    2.1612    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3986    1.2417    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0390    1.1925    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -0.5335    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2032   -0.8515   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -1.8146   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -2.3862    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218   -2.2017   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671   -1.6014   -3.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3803   -1.9732   -4.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -2.9490   -4.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056   -3.5544   -3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -3.1729   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8919    0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0550   -2.4328    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -2.8136    1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.5032   -1.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9081    0.8064   -1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.8235   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.2804   -0.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0290    1.2070   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201222D          

 84 93  0  0  1  0            999 V2000
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    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  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
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    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  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  2  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
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  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
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    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
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    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  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 21  1  1  0  0  0
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 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
 12 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  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
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 30 35  1  1  0  0  0
 11 36  1  6  0  0  0
 10 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  6  0  0  0
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 62 63  2  0  0  0  0
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 50 82  1  6  0  0  0
 45 83  1  1  0  0  0
  2 84  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0078276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](OC(=O)C6=CC=CC=C6)[C@H](OC(=O)C6=CC=CC=C6)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H86O22/c1-57(2)25-33-32-19-20-37-59(5)23-22-39(79-56-48(82-55-44(71)42(69)41(68)35(27-63)78-55)46(45(72)47(81-56)53(75)76-8)80-54-43(70)40(67)34(65)28-77-54)58(3,4)36(59)21-24-60(37,6)61(32,7)26-38(66)62(33,29-64)50(84-52(74)31-17-13-10-14-18-31)49(57)83-51(73)30-15-11-9-12-16-30/h9-19,33-50,54-56,63-72H,20-29H2,1-8H3/t33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44+,45-,46-,47-,48+,49-,50-,54-,55-,56+,59-,60+,61+,62-/m0/s1

> <INCHI_KEY>
XORMZKXGUQJUIB-MHFMBAMDSA-N

> <FORMULA>
C62H86O22

> <MOLECULAR_WEIGHT>
1183.348

> <EXACT_MASS>
1182.561074409

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
123.02199340504094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.516347693000002

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359658281215196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877544037153573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017469280457612

> <JCHEM_POLAR_SURFACE_AREA>
336.58

> <JCHEM_REFRACTIVITY>
293.47839999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

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

> <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  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.803  -4.763   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.056   7.438   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46   84                                             
CONECT    3    2    4   43                                                  
CONECT    4    3    5   41   42                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26   12   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   11                                                            
CONECT   37   10   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50   83                                             
CONECT   46   45    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   45   51   82                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   81                                                  
CONECT   53   52   54   58   79                                             
CONECT   54   53   49   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   77   78                                             
CONECT   57   56   58   68                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   62                                                       
CONECT   68   57   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   71                                                       
CONECT   77   56                                                            
CONECT   78   56                                                            
CONECT   79   53   80                                                       
CONECT   80   79                                                            
CONECT   81   52                                                            
CONECT   82   50                                                            
CONECT   83   45                                                            
CONECT   84    2                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S,3S,4S,5R,6R)-6-{[(3S,4ar,6ar,6BS,8R,8ar,9R,10R,12as,14ar,14BR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₆₂H₈₆O₂₂

Average Mass

1183.3480 Da

Monoisotopic Mass

1182.56107 Da

IUPAC Name

methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Traditional Name

methyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](OC(=O)C6=CC=CC=C6)[C@H](OC(=O)C6=CC=CC=C6)[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C62H86O22/c1-57(2)25-33-32-19-20-37-59(5)23-22-39(79-56-48(82-55-44(71)42(69)41(68)35(27-63)78-55)46(45(72)47(81-56)53(75)76-8)80-54-43(70)40(67)34(65)28-77-54)58(3,4)36(59)21-24-60(37,6)61(32,7)26-38(66)62(33,29-64)50(84-52(74)31-17-13-10-14-18-31)49(57)83-51(73)30-15-11-9-12-16-30/h9-19,33-50,54-56,63-72H,20-29H2,1-8H3/t33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44+,45-,46-,47-,48+,49-,50-,54-,55-,56+,59-,60+,61+,62-/m0/s1

InChI Key

XORMZKXGUQJUIB-MHFMBAMDSA-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
Barringtonia acutangula	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
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Beta-hydroxy acid
Fatty acyl
Benzenoid
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	3.64	ALOGPS
logP	3.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	336.58 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	293.48 m³·mol⁻¹	ChemAxon
Polarizability	123.02 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163008038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Acutanguloside D methyl ester (NP0078276)

MOL for NP0078276 ((-)-Acutanguloside D methyl ester)

3D MOL for NP0078276 ((-)-Acutanguloside D methyl ester)

3D SDF for NP0078276 ((-)-Acutanguloside D methyl ester)

3D-SDF for NP0078276 ((-)-Acutanguloside D methyl ester)

PDB for NP0078276 ((-)-Acutanguloside D methyl ester)

3D PDB for NP0078276 ((-)-Acutanguloside D methyl ester)

SMILES for NP0078276 ((-)-Acutanguloside D methyl ester)

INCHI for NP0078276 ((-)-Acutanguloside D methyl ester)

Structure for NP0078276 ((-)-Acutanguloside D methyl ester)

3D Structure for NP0078276 ((-)-Acutanguloside D methyl ester)