Details of the Drug

General Information of Drug (ID: DMRHYU8)

Drug Name
Glucopyranosyl oleanolate
Synonyms
Beta-D-glucopyranosyl oleanolate; Oleanolic acid 28-O-beta-D-glucopyranoside; Compound O; Beta-D-glucopyranosyl oleanolate; oleanolic acid beta-D-glucopyranosyl ester; SCHEMBL2999839; BDBM50235153; ZINC49898882; 162H539; Q27136470; CHEBI:67985; CHEMBL510111; 14162-53-9
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 618.8
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C36H58O8
IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
InChI
KMKFOIBUKYMVRJ-YHFBEQRYSA-N
InChIKey
1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
Cross-matching ID
PubChem CID
14189384
ChEBI ID
CHEBI:67985
CAS Number
14162-53-9
INTEDE ID
DR2681

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucosidase (bglA)
Main DME 		DEVLXCG R7LVY8_9FUSO Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.