Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2065)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 301.25 Topological Polar Surface Area 145
Heavy Atom Count 21 Rotatable Bond Count 3
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
161880
CAS Number
35599-02-1
Formula
C12H15NO8
Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
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
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
p-nitrophenol DM004005
980
Hydrolysis - Glycoside hydrolysis 1 Human
PNA-D-glucopyranoside M2 PDM007633
206
Hydrolysis - Glycoside hydrolysis 1 Human
PNA-D-glucopyranoside M3 PDM007634 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
PNA-D-glucopyranoside M4 PDM007635 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
PNA-D-glucopyranoside M5 PDM007636 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
PNA-D-glucopyranoside M6 PDM007637 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
PNA-D-glucopyranoside M7 PDM007638 N. A. Conjugation - Sulfation of primary alcohol 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Lysosomal beta A mannosidase (MANBA) DME0511 Homo sapiens
MANBA_HUMAN
3.2.1.25
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Lysosomal beta A mannosidase (MANBA) DME0511 Km = 2.5 microM
MANBA_HUMAN
[2]
References
1 Hydrolase-catalyzed beta-mannosylations. Glycoconj J. 1998 Aug;15(8):757-67.
2 Cloning, sequence, expression and characterization of human beta-mannosidase. Acta Biochim Pol. 2008;55(3):479-90.

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