Details of the Drug

General Information of Drug (ID: DMX2FL3)

• Drug Name: Ketoprofen glucuronide
• Synonyms: Ketoprofen glucuronide; KETOPROFEN ACYL-B-D-GLUCURONIDE; 76690-94-3; DL-Ketoprofen glucuronide; (R)-Ketoprofen Glucuronide; (S)-Ketoprofen Glucuronide; CHEMBL3526739; DTXSID30998002; FT-0670648; W-203754; 1-O-[2-(3-Benzoylphenyl)propanoyl]hexopyranuronic acid; 1-(3-benzoyl-alpha-methylbenzeneacetate) beta-D-glucopyranuronic acid; beta-D-Glucopyranuronic acid, 1-(3-benzoyl-alpha-methylbenzeneacetate); 1-(3-benzoyl-alpha-methylbenzeneacetate) beta-delta-glucopyranuronic acid
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 430.4
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C22H22O9
  IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
  Canonical SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
  InChI: PBTXSZZKPHBHMA-LYFYOZKASA-N
  InChIKey: 1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1
• Cross-matching ID:
  PubChem CID: 131281
  CAS Number: 76690-94-3
  INTEDE ID: DR2890

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glucuronidase (uidA) Main DME	DE9RA0I	BGLR_ECOLI	Substrate	[1]

References

• [1] Bacterial beta-glucuronidase inhibition protects mice against enteropathy induced by indomethacin, ketoprofen or diclofenac: mode of action and pharmacokinetics. Xenobiotica. 2014 Jan;44(1):28-35.