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

General Information of Drug (ID: DR2671)
Drug Name
Q-100154
Synonyms
AS-56617; BDBM50317537; C-23523; C20778; CHEBI:67991; CHEMBL398412; GTPL7658; Ginsenoside Rg3; Ginsenoside Rg3, >=98% (HPLC); Ginsenoside Rg3, analytical standard; Ginsenoside Rg3,(S); MFCD06410950; Q-100154; Q27077807; RWXIFXNRCLMQCD-JBVRGBGGSA-N; Rg3; UNII-227D367Y57; Y0091; ZINC96085900; dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-; s9022; (20S)-Propanaxadiol; (20S)-ginsenoside Rg3; (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; (R)Ginsenoside-Rg3; 14197-60-5; 197G605; 2'(R)-Ginsenoside-Rg3; 20(S)-Ginsenoside Rg3; 20(S)-Ginsenoside-Rg3; 20(S)-Propanaxidiol; 20S-propanaxadiol; 20s-ginsenoside rg3; 227D367Y57; AKOS037514674
Indication Hepatocellular carcinoma [ICD11: 2C12] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 785 Topological Polar Surface Area 219
Heavy Atom Count 55 Rotatable Bond Count 10
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 13
Cross-matching ID
PubChem CID
9918693
PubChem SID
14889154 ; 16043242 ; 24196830 ; 45990334 ; 51284473 ; 56459455 ; 81044365 ; 93575954 ; 103557519 ; 104151898 ; 119526355 ; 160711129 ; 162204952 ; 163913781 ; 198971721 ; 210280263 ; 210282243 ; 223365993 ; 252350174
ChEBI ID
CHEBI:67991
CAS Number
14197-60-5
TTD Drug ID
D01BKS
Formula
C42H72O13
Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C
InChI
1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
InChIKey
RWXIFXNRCLMQCD-JBVRGBGGSA-N
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1253 Bacteroides oleiciplenus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1426 Eubacterium cellulosolvens Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1737 Fusobacterium canifelinum Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT01717066) the Efficacy and Safety of Ginsenoside Rg3 Capsule in Prevention of Postoperative Recurrence of Hepatocellular Carcinoma
2 Interactions between various microbes and ginseng botanicals. Crit Rev Microbiol. 2011 May;37(2):113-20.
3 Metabolism of 20(S)- and 20(R)-ginsenoside Rg3 by human intestinal bacteria and its relation to in vitro biological activities. Biol Pharm Bull. 2002 Jan;25(1):58-63.

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