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

General Information of Drug (ID: DR2742)
Drug Name
SC-46553
Synonyms Ginsenoside 20-Glc-Rf; PubChem13034; SC-46553; ZINC238808898; ginsenoside-Rd; 705G938; CHEMBL525935; S597; Ginsenoside Rd
Indication Cerebral stroke [ICD11: 8B11] Phase 3 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 963.2 Topological Polar Surface Area 318
Heavy Atom Count 67 Rotatable Bond Count 13
Hydrogen Bond Donor Count 13 Hydrogen Bond Acceptor Count 19
Cross-matching ID
PubChem CID
24721561
Formula
C48H82O19
Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,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
FBFMBWCLBGQEBU-RXMALORBSA-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
Ginsenoside-F2 DM005996
9918692
Unclear 1 [2]
CK DM005900
9852086
Unclear 2 [2]
20(S)-protopanaxadiol DM005998
11213350
Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006455 SC-46553 Ginsenoside-F2 Unclear Unclear [2]
MR006456 Ginsenoside-F2 20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol Unclear Unclear [2]
MR006457 20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol 20(S)-protopanaxadiol Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-glucosidase (bglA) DME1145 Streptococcus mutans
A0A509DD13_9STRE
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1204 Actinosynnema mirum
C6WCL5_ACTMD
3.2.1.21
[3]
Beta-glucosidase (bglA) DME1147 Eubacterium cellulosolvens
A0A351PC96_9FIRM
3.2.1.21
[4] , [2]
Beta-glucosidase (bglA) DME1146 Bifidobacterium dentium
A0A3D1ZWL4_9BIFI
3.2.1.21
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Beta-glucosidase (bglA) DME1204 Km = 450 microM
C6WCL5_ACTMD
[3]
References
1 ClinicalTrials.gov (NCT00815763) Efficacy and Safety of Ginsenoside-Rd for Acute Ischemic Stroke
2 Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.
3 Characterization of the ginsenoside-transforming recombinant beta-glucosidase from Actinosynnema mirum and bioconversion of major ginsenosides into minor ginsenosides. Appl Microbiol Biotechnol. 2013 Jan;97(2):649-59.
4 Intestinal bacterial hydrolysis is required for the appearance of compound K in rat plasma after oral administration of ginsenoside Rb1 from Panax ginseng. J Pharm Pharmacol. 1998 Oct;50(10):1155-60.

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