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
Structure
3D MOL 2D MOL
#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
InChI=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
InChIKey
IFBHRQDFSNCLOZ-LDMBFOFVSA-N
Cross-matching ID
PubChem CID
161880
CAS Number
35599-02-1
INTEDE ID
DR2065
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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]
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References

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