Details of the Drug

General Information of Drug (ID: DMZ91P5)

• Drug Name: PNB-D-glucuronide
• Synonyms: P-nitrophenyl-beta-D-glucuronide; p-Nitrophenyl-beta-D-glucuronide; MCULE-4718455730; SY007615; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(4-nitrophenoxy)tetrahydro-2H-pyran-2-carboxylic acid; 39031-76-0; 4-Nitrophenyl beta-D-galact??uronide; AKOS024290194; DTXSID50391117; MFCD00036210; p-Nitrophenyl-beta-D-glucopyranosiduronic Acid; p-nitrophenyl ss-D-glucopyranosiduronic acid
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 315.23
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C12H13NO9
  IUPAC Name: 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
  Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
  InChI: QSUILVWOWLUOEU-UHFFFAOYSA-N
  InChIKey: 1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)
• Cross-matching ID:
  PubChem CID: 3291162
  CAS Number: 39031-76-0
  INTEDE ID: DR2725

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glucuronidase (uidA) Main DME	DE65RJO	A0A3R6CAL9_9BACT	Substrate	[1]

References

• [1] Active site flexibility revealed in crystal structures of Parabacteroides merdae beta-glucuronidase from the human gut microbiome. Protein Sci. 2018 Dec;27(12):2010-2022.