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

General Information of Drug (ID: DR2441)
Drug Name
K-6015
Synonyms
Thymol-beta-D-glucopyranoside; LS-71596; MCULE-2137662265; THYMOL-B-D-GLUCOPYRANOSIDE; THYMOL-BETA-D-GLUCOPYRANOSIDE; Thymol glucoside; Thymol-beta-D-glucoside; W-201820; ZINC5765311; (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-isopropyl-5-methylphenoxy)tetrahydro-2H-pyran-3,4,5-triol; 1-O-Thymyl-beta-D-glucopyranoside; 2-isopropyl-5-methylphenol-O-beta-d-glucopyranoside; 20772-23-0; FT-0771734; Glucopyranoside, 1-O-thymyl-, beta-D-; NCGC00380175-01; beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl
Indication Campylobacter gastroenteritis [ICD11: 1A06] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 312.36 Topological Polar Surface Area 99.4
Heavy Atom Count 22 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
88687
CAS Number
20772-23-0
Formula
C16H24O6
Canonical SMILES
CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
InChI
1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
InChIKey
GKQGIQVSMCHAFX-IBEHDNSVSA-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
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005338 K-6015 Unclear Unclear glyB [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-glycosidase (glyB) DME1677 Parabacteroides distasonis
A0A3D9A9X6_9BACT
3.2.1.-
[2]
References
1 Comparative effect of thymol or its glucose conjugate, thymol-beta-D-glucopyranoside, on Campylobacter in avian gut contents. J Environ Sci Health B. 2015;50(1):55-61.
2 Comparison of anti-Campylobacter activity of free thymol and thymol-beta-D-glucopyranoside in absence or presence of beta-glycoside-hydrolysing gut bacteria. Food Chem. 2015 Apr 15;173:92-8.

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