NP-MRD: Showing NP-Card for 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (NP0195668)

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Record Information

Version

2.0

Created at

2022-09-04 13:34:29 UTC

Updated at

2022-09-04 13:34:29 UTC

NP-MRD ID

NP0195668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Description

Medicagenic acid 3-O-beta-D-glucoside, also known as medicagenate 3-O-b-D-glucoside or compound G2, 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. Medicagenic acid 3-O-beta-D-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Medicagenic acid 3-O-beta-D-glucoside has been detected, but not quantified in, cereals and cereal products. 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is found in Castanospermum australe, Dolichos kilimandscharicus, Medicago hybrida and Medicago sativa. This could make medicagenic acid 3-O-beta-D-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307542D          

 47 52  0  0  0  0            999 V2000
    4.2525    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1498    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7080    2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
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 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
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 36 19  1  0  0  0  0
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 39 24  1  0  0  0  0
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 41 26  1  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45 30  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 36 38  1  1
 38 40  1  0
 38 39  2  0
 14 46  1  0
 46 47  1  0
  6  7  1  6
  7  9  1  0
  7  8  2  0
 47  2  1  0
 46  6  1  0
 44 12  1  0
 44 17  1  0
 41 18  1  0
 34 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  1
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  1
 22 76  1  0
 23 77  1  1
 25 78  1  1
 27 79  1  1
 28 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  6
 31 84  1  0
 32 85  1  6
 33 86  1  0
 34 87  1  1
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 40 92  1  0
 46101  1  6
 47102  1  0
 47103  1  0
  9 58  1  0
M  END


  Mrv0541 05061307542D          

 47 52  0  0  0  0            999 V2000
    4.2525    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    5.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 26  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 19  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45 30  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
XCHARIIIZLLEBL-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.8232

> <EXACT_MASS>
664.382262634

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
72.93859770947567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.9407867796666665

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.858749088737403

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109254006346959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835573161034

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
169.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.938  11.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.958  11.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.280   6.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.281   3.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.968   6.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.064   1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.947   7.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.613   7.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.613   2.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.947   3.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.282   9.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.614   4.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.282   7.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.948   5.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.614   9.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.054   5.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.389   7.063   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.281   7.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.614   7.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.388   4.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.389   5.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.613   5.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.280   3.213   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.722   4.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.722   3.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.389   2.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.388   3.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.055   3.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.044   1.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.282   6.293   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.948  10.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.280   4.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.281   5.523   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.947   4.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.054   2.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.948   7.063   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.722   7.833   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.721   5.523   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.056   5.523   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.056   2.443   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.389   0.903   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.561   1.531   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.517  -0.183   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.282   4.753   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.615   7.063   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.055   4.753   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.721   2.443   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    8   18                                                       
CONECT    8    7   22                                                       
CONECT    9   10   23                                                       
CONECT   10    9   34                                                       
CONECT   11   13   31                                                       
CONECT   12   14   33                                                       
CONECT   13   11   36                                                       
CONECT   14   12   36                                                       
CONECT   15   19   31                                                       
CONECT   16   20   32                                                       
CONECT   17   21   37                                                       
CONECT   18    7   19   33                                                  
CONECT   19   15   18   36                                                  
CONECT   20   16   27   38                                                  
CONECT   21   17   24   46                                                  
CONECT   22    8   32   34                                                  
CONECT   23    9   32   35                                                  
CONECT   24   21   25   39                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   28   41                                                  
CONECT   27   20   35   47                                                  
CONECT   28   26   46   47                                                  
CONECT   29   35   42   43                                                  
CONECT   30   36   44   45                                                  
CONECT   31    1    2   11   15                                             
CONECT   32    3   16   22   23                                             
CONECT   33    4   12   18   34                                             
CONECT   34    5   10   22   33                                             
CONECT   35    6   23   27   29                                             
CONECT   36   13   14   19   30                                             
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   29                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   30                                                            
CONECT   46   21   28                                                       
CONECT   47   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Medicagenate 3-O-b-D-glucoside	Generator
Medicagenate 3-O-beta-D-glucoside	Generator
Medicagenate 3-O-β-D-glucoside	Generator
Medicagenic acid 3-O-b-D-glucoside	Generator
Medicagenic acid 3-O-β-D-glucoside	Generator
Compound g2	HMDB
Medicagenic acid 3-O-beta-D-glucopyranoside	HMDB
Medicagenic acid-3-O-glucopyranoside	HMDB
2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator
Medicagenic acid-3-O-glucopyranoside, potassium salt, (2beta,3beta,4alpha)-isomer	MeSH

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8232 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

InChI Key

XCHARIIIZLLEBL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Castanospermum australe	LOTUS Database	35616633
Dolichos kilimandscharicus	LOTUS Database	35616633
Medicago hybrida	LOTUS Database	35616633
Medicago sativa	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
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	2.54	ALOGPS
logP	2.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.12 m³·mol⁻¹	ChemAxon
Polarizability	72.94 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

HMDB0034552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013059

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

13732714

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (NP0195668)

MOL for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D MOL for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D SDF for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D-SDF for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

PDB for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D PDB for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

SMILES for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

INCHI for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

Structure for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)

3D Structure for NP0195668 (2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid)