NP-MRD: Showing NP-Card for (+)-Atriplicosaponin B (NP0071977)

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Record Information

Version

2.0

Created at

2022-04-28 17:22:06 UTC

Updated at

2022-04-28 17:22:06 UTC

NP-MRD ID

NP0071977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Atriplicosaponin B

Description

[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (+)-Atriplicosaponin B is found in Zygophyllum atriplicoides. Based on a literature review very few articles have been published on [(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219222D          

 57 63  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  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  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    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  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
    3.6020    2.5559    0.0000 O   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
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3033    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
   -0.9355   -2.4454    0.0000 C   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
    6.4895   -1.0164    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
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  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  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 11 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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  1  6  0  0  0
 48 49  1  0  0  0  0
 45 50  1  1  0  0  0
 44 51  1  6  0  0  0
 43 52  1  1  0  0  0
 31 53  1  6  0  0  0
 21 54  1  6  0  0  0
 12 55  1  6  0  0  0
  4 56  1  6  0  0  0
  1 57  1  1  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
   -7.7613   -0.9983   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7018    0.4790   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9583    1.0686    0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1940    0.3179    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0680    2.5300    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570    2.9464   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391    2.5763   -0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5180    3.4777    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.9965   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378    1.9520   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    0.6516   -0.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7261   -0.4689   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -0.5160   -3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    0.4586    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.3457    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -1.1183    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.8168    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2813   -1.1707    0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5861   -0.2650    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.5753    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -2.9312    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.5752   -0.3267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3884   -1.9906   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.6444   -0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7511   -1.7971    1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7340   -0.7624    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -1.1584    0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9022    1.0969    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5945    0.1096    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840    2.4548    1.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6554    0.5767    3.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -2.0188   -0.4977 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8225   -1.5112   -1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -1.9948   -1.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6832   -2.5884   -2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -1.4377   -3.5968 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.2064   -1.3593   -4.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -1.8132   -4.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    0.0507   -2.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.0296   -1.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3467   -1.4073   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -3.2444   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8307   -1.2984   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7463    0.7015   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7899    1.0217    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4450   -0.4395    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2037   -0.0605   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9259    2.6045   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3537    3.1642    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8492    4.0791   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8828    2.6822   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196    3.6188    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    2.9102    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846    4.4281    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    3.7232   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    3.7042   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840    2.4778   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9106   -1.4493   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0966   -1.0292    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7931   -2.5017    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -3.5926   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -3.6964   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1263   -0.1467    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 60  1  0
M  END


  Mrv1652304282219222D          

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  8  9  2  0  0  0  0
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 11 10  1  6  0  0  0
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 13 14  1  0  0  0  0
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 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  1  0  0  0
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  1 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O14S/c1-21-11-14-39(6)17-18-42(20-44)24(29(39)22(21)2)9-10-27-40(7)15-13-28(38(4,5)26(40)12-16-41(27,42)8)54-37-35(56-57(49,50)51)33(48)34(23(3)52-37)55-36-32(47)31(46)30(45)25(19-43)53-36/h9,21-23,25-37,43-48H,10-20H2,1-8H3,(H,49,50,51)/t21-,22+,23-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,37+,39-,40+,41-,42+/m1/s1

> <INCHI_KEY>
NKGFVUZXSKFRND-WTDQHJJISA-N

> <FORMULA>
C42H70O14S

> <MOLECULAR_WEIGHT>
831.07

> <EXACT_MASS>
830.448628108

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.89464859698103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.023291219920101

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.13510550251945

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7166075885993521

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7561144046917491

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995

> <JCHEM_REFRACTIVITY>
207.0302000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -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       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      -4.056   2.104   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      -2.723   1.334   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.390   2.874   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.056  -5.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.826  -7.232   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.056  -8.566   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.516  -8.566   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.564  -8.566   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.746  -9.899   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.826  -9.899   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.366  -7.232   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.114  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2    6   57                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15   56                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18   55                                             
CONECT   13   12    8   14   16                                             
CONECT   14   13   15                                                       
CONECT   15   14    4                                                       
CONECT   16   13   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   11   22   54                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   53                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   33                                                            
CONECT   41   32   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   43                                                            
CONECT   53   31                                                            
CONECT   54   21                                                            
CONECT   55   12                                                            
CONECT   56    4                                                            
CONECT   57    1                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5S,6R)-2-{[(3S,4ar,6ar,6BR,8ar,11R,12S,12ar,14ar,14BR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonate	Generator
[(2R,3R,4S,5S,6R)-2-{[(3S,4ar,6ar,6BR,8ar,11R,12S,12ar,14ar,14BR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulphonate	Generator
[(2R,3R,4S,5S,6R)-2-{[(3S,4ar,6ar,6BR,8ar,11R,12S,12ar,14ar,14BR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-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}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₂H₇₀O₁₄S

Average Mass

831.0700 Da

Monoisotopic Mass

830.44863 Da

IUPAC Name

Traditional Name

[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C

InChI Identifier

InChI=1S/C42H70O14S/c1-21-11-14-39(6)17-18-42(20-44)24(29(39)22(21)2)9-10-27-40(7)15-13-28(38(4,5)26(40)12-16-41(27,42)8)54-37-35(56-57(49,50)51)33(48)34(23(3)52-37)55-36-32(47)31(46)30(45)25(19-43)53-36/h9,21-23,25-37,43-48H,10-20H2,1-8H3,(H,49,50,51)/t21-,22+,23-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,37+,39-,40+,41-,42+/m1/s1

InChI Key

NKGFVUZXSKFRND-WTDQHJJISA-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
Zygophyllum atriplicoides	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	1.65	ALOGPS
logP	2.02	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	207.03 m³·mol⁻¹	ChemAxon
Polarizability	90.89 Å³	ChemAxon
Number of Rings	7	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

9724407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11549629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Atriplicosaponin B (NP0071977)

MOL for NP0071977 ((+)-Atriplicosaponin B)

3D MOL for NP0071977 ((+)-Atriplicosaponin B)

3D SDF for NP0071977 ((+)-Atriplicosaponin B)

3D-SDF for NP0071977 ((+)-Atriplicosaponin B)

PDB for NP0071977 ((+)-Atriplicosaponin B)

3D PDB for NP0071977 ((+)-Atriplicosaponin B)

SMILES for NP0071977 ((+)-Atriplicosaponin B)

INCHI for NP0071977 ((+)-Atriplicosaponin B)

Structure for NP0071977 ((+)-Atriplicosaponin B)

3D Structure for NP0071977 ((+)-Atriplicosaponin B)