Details of the Drug

General Information of Drug (ID: DMUKTBF)

• 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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 312.36
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C16H24O6
  IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
  Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
  InChI: GKQGIQVSMCHAFX-IBEHDNSVSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 88687
  CAS Number: 20772-23-0
  INTEDE ID: DR2441

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glycosidase (glyB) Main DME	DEASPQ0	A0A3D9A9X6_9BACT	Substrate	[1]

References

• [1] 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.