NP-MRD: Showing NP-Card for 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B (NP0045765)

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Record Information

Version

1.0

Created at

2022-03-17 19:37:03 UTC

Updated at

2022-03-17 19:37:03 UTC

NP-MRD ID

NP0045765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-(beta-D-Glucopyranosyl)-soyasapogenol B

Description

3-O-(beta-D-Glucopyranosyl)-soyasapogenol B 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. 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212152D          

 44 49  0  0  0  0            999 V2000
   -4.0661    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0661   -1.5616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3516   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6371    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2082    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2207    2.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9352    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -1.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6384   -2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9239   -3.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2095   -2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2095   -1.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4950   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  6  0  0  0
 19 24  1  1  0  0  0
 21 25  1  1  0  0  0
 18 26  1  1  0  0  0
 13 27  1  6  0  0  0
 10 28  1  1  0  0  0
  6 29  1  1  0  0  0
  4 30  1  6  0  0  0
  4 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 33  1  1  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 37 43  1  1  0  0  0
 41 44  1  0  0  0  0
M  END


  Mrv0541 02241212152D          

 44 49  0  0  0  0            999 V2000
   -4.0661    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0661   -1.5616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3516   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6371    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9227    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2082    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2207    2.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4937    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9352    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6384   -1.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6384   -2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9239   -3.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2095   -2.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2095   -1.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4950   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3529   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  6  0  0  0
 19 24  1  1  0  0  0
 21 25  1  1  0  0  0
 18 26  1  1  0  0  0
 13 27  1  6  0  0  0
 10 28  1  1  0  0  0
  6 29  1  1  0  0  0
  4 30  1  6  0  0  0
  4 31  1  1  0  0  0
 30 32  1  0  0  0  0
  3 33  1  1  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 37 43  1  1  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@@]34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1

> <INCHI_KEY>
SOMDRJIVEKIXDG-DNKSPJKBSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56835569429634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1207229649999992

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194362944399789

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209889192613286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3962510276104644

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
167.6108

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.590   0.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.924  -0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.924  -2.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.590  -2.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.256  -2.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.256  -0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.923   0.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.923  -2.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.589  -2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.589  -0.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.589   2.475   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.923   1.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.255   0.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.255   1.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.922   2.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.922  -0.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.412   0.165   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.412   1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.412   4.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.922   4.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.746   2.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.746   4.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.412   6.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.922   5.555   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.079   1.705   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.746   0.935   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.187  -1.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.589   0.935   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.256   0.935   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.590  -4.455   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.924  -3.685   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.291  -5.445   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.257  -2.915   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.925  -2.915   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.258  -3.685   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.258  -5.225   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.925  -5.995   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.591  -5.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.591  -3.685   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.257  -5.995   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -15.592  -2.915   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.592  -5.995   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.925  -7.535   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -16.926  -3.685   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   30   31                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   29                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   28                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   26                                             
CONECT   19   20   22   23   24                                             
CONECT   20   15   19                                                       
CONECT   21   18   22   25                                                  
CONECT   22   19   21                                                       
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27   13                                                            
CONECT   28   10                                                            
CONECT   29    6                                                            
CONECT   30    4   32                                                       
CONECT   31    4                                                            
CONECT   32   30                                                            
CONECT   33    3   39                                                       
CONECT   34   35   39                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   33   34   38                                                  
CONECT   40   38                                                            
CONECT   41   35   44                                                       
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-O-(b-D-Glucopyranosyl)-soyasapogenol b	Generator
3-O-(Β-D-glucopyranosyl)-soyasapogenol b	Generator

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8568 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

181998-75-4

SMILES

CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@@]34C)C2C1

InChI Identifier

InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1

InChI Key

SOMDRJIVEKIXDG-DNKSPJKBSA-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
Glycine max	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
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
logP	4.01	ALOGPS
logP	3.12	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.61 m³·mol⁻¹	ChemAxon
Polarizability	71.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001751

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B (NP0045765)

MOL for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

3D MOL for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

3D SDF for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

3D-SDF for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

PDB for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

3D PDB for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

SMILES for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

INCHI for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

Structure for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)

3D Structure for NP0045765 (3-O-(beta-D-Glucopyranosyl)-soyasapogenol B)