Details of the Drug

General Information of Drug (ID: DMWPECH)

• Drug Name: PNB-D-xyloside
• Synonyms: P-nitrophenyl-beta-D-xyloside; Nitrophenyl-beta-D-xyloside; p-Nitrophenyl beta-D-xyloside; p-nitrophenyl ss-D-xylopyranoside; (2S,3R,4S,5R)-2-(4-Nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol; (2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol; 2001-96-9; 3-Nitrophenyl b-D-xylopyranoside; 4-Nitrophenyl b-D-xylopyranoside; 4-Nitrophenyl beta-D-xylopyranoside; 4-Nitrophenyl beta-D-xyloside; 4-Nitrophenyl-Beta-D-xylopyranoside; 41721-77-1; NSC 371094; PNPX; p-Nitrophenyl beta-D-xylopyranoside; p-Nitrophenyl-beta-d-xylopyranoside
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 271.22
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C11H13NO7
  IUPAC Name: (2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
  Canonical SMILES: C1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
  InChI: MLJYKRYCCUGBBV-YTWAJWBKSA-N
  InChIKey: 1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1
• Cross-matching ID:
  PubChem CID: 91509
  ChEBI ID: CHEBI:90148
  CAS Number: 2001-96-9
  INTEDE ID: DR2219

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
GH3 beta-glucosidase (BAD1610)	DE21ZKX	A1A3V8_BIFAA	Substrate	[1]
Beta-glucuronidase (uidA)	DEG1VAR	C1F2K5_ACIC5	Substrate	[2]

References

• [1] Structural and biochemical characterization of a GH3 beta-glucosidase from the probiotic bacteria Bifidobacterium adolescentis. Biochimie. 2018 May;148:107-115.
• [2] Structural and biochemical characterization of glycoside hydrolase family 79 beta-glucuronidase from Acidobacterium capsulatum. J Biol Chem. 2012 Apr 20;287(17):14069-77.