Details of the Drug

General Information of Drug (ID: DM7LPCE)

• Drug Name: P-nitrophenyl
• Synonyms: A-d-mannopyranoside; SCHEMBL149793; STL555800; ZINC5842327; b-D-Mannopyranoside, 4-nitrophenyl; p-Nitrophenyl ; (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol; 35599-02-1; 4-Nitrophenyl b-D-mannopyranoside; 4-Nitrophenyl beta-D-mannopyranoside; 4-Nitrophenyl-beta-D-mannopyranoside; A-PNP; AC1L4Q9D; AC1Q20VW; BIB6133; EINECS 252-633-9; MBE; MFCD00067650; Man1-; p-Nitrophenyl beta-D-mannopyranoside; p-nitrophenyl-beta-d-mannopyranoside
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 301.25
  Logarithm of the Partition Coefficient (xlogp); -0.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C12H15NO8
  IUPAC Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
  Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
  InChI: IFBHRQDFSNCLOZ-LDMBFOFVSA-N
  InChIKey: 1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1
• Cross-matching ID:
  PubChem CID: 161880
  CAS Number: 35599-02-1
  INTEDE ID: DR2065

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Lysosomal beta A mannosidase (MANBA) Main DME	DEMH6UB	MANBA_HUMAN	Substrate	[1]

References

• [1] Cloning, sequence, expression and characterization of human beta-mannosidase. Acta Biochim Pol. 2008;55(3):479-90.