Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2693)
Drug Name
Gypenoside XVII
Synonyms Ginsenoside XVII; Gynosaponin S; Q27146716; ZINC253387973; 80321-69-3; AKOS027251125; C20736; CHEBI:77155; CHEMBL504441; CS-4163; GYPENOSIDE-XVII; Gypenoside XVII; HY-N0553; N2767; Y0100; s9207
Indication Arteriosclerosis obliterans [ICD11: BD40] Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 947.2 Topological Polar Surface Area 298
Heavy Atom Count 66 Rotatable Bond Count 13
Hydrogen Bond Donor Count 12 Hydrogen Bond Acceptor Count 18
Cross-matching ID
PubChem CID
44584555
ChEBI ID
CHEBI:77155
CAS Number
80321-69-3
Formula
C48H82O18
Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
InChI
1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
InChIKey
ZRBFCAALKKNCJG-SJYBZOGZSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Gypenoside XVII Metabolite K DM006520 N. A. Oxidation - Deglycosylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007025 Gypenoside XVII Gypenoside XVII Metabolite K Oxidation - Deglycosylation bglA [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-glucosidase (bglA) DME1206 Fusobacterium mortiferum
R7LVY8_9FUSO
3.2.1.21
[2]
References
1 Gypenoside XVII prevents atherosclerosis by attenuating endothelial apoptosis and oxidative stress: insight into the ERalpha-mediated PI3K/Akt pathway. Int J Mol Sci. 2017 Feb 9;18(2). pii: E77.
2 Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.
3 Biotransformation of gypenoside XVII to compound K by a recombinant -glucosidase

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