NP-MRD: Showing NP-Card for 2a-Hydroxygypsogenin 3-O-b-D-glucoside (NP0335000)

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Record Information

Version

2.0

Created at

2024-09-10 23:26:02 UTC

Updated at

2024-09-10 23:26:03 UTC

NP-MRD ID

NP0335000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2a-Hydroxygypsogenin 3-O-b-D-glucoside

Description

2A-Hydroxygypsogenin 3-O-b-D-glucoside 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. Based on a literature review very few articles have been published on 2a-Hydroxygypsogenin 3-O-b-D-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301582D          

 46 51  0  0  0  0            999 V2000
    1.2338    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -2.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  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
M  END


  Mrv2104 05262301582D          

 46 51  0  0  0  0            999 V2000
    1.2338    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -2.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -0.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  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
M  END
> <DATABASE_ID>
NP0335000

> <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)(C=O)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C36H56O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,43,44)

> <INCHI_KEY>
UMZJDWXXVAQSPZ-UHFFFAOYNA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.834

> <EXACT_MASS>
648.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9651684796267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[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,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
2.7821705273333346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205350166986122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178200061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835572741246

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
168.1911

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.303   0.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.289  -1.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.289  -2.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.956  -3.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.378  -2.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.712  -3.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.722  -4.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.957   3.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.957   2.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.623   1.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.289   2.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.956   1.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.956  -0.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.378  -1.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.378   0.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.624   3.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.624   2.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.290   1.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.290  -0.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.957  -1.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.623  -0.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.623  -1.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.701  -4.569   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.175  -6.017   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.712  -0.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.045  -1.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.045  -2.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.379  -3.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.713  -2.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.046  -3.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.046  -4.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.379  -0.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.958   1.230   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.624   0.460   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.624  -1.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.568   5.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.290   4.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.013   5.670   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.713  -1.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.046  -0.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.046   1.230   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.380   2.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.714  -0.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.380  -1.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.380  -2.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.714  -3.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   23   27                                             
CONECT    7    6                                                            
CONECT    8    9   37                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14    5   13   15   25                                             
CONECT   15   14                                                            
CONECT   16   17   37                                                       
CONECT   17   16   18                                                       
CONECT   18    9   17   19   34                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    2   10   20   22                                             
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23                                                            
CONECT   25   14   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27    6   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   45                                                  
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   34                                                            
CONECT   34   18   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    8   16   36   38                                             
CONECT   38   37                                                            
CONECT   39   29   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   30   44   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₀

Average Mass

648.8340 Da

Monoisotopic Mass

648.38735 Da

IUPAC Name

9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[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,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic 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)(C=O)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1/C36H56O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,43,44)

InChI Key

UMZJDWXXVAQSPZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Aldehyde
Organooxygen compound
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	2.78	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.19 m³·mol⁻¹	ChemAxon
Polarizability	71.97 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2a-Hydroxygypsogenin 3-O-b-D-glucoside (NP0335000)

MOL for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

3D MOL for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

3D SDF for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

3D-SDF for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

PDB for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

3D PDB for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

SMILES for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

INCHI for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

Structure for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)

3D Structure for NP0335000 (2a-Hydroxygypsogenin 3-O-b-D-glucoside)