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

General Information of Drug (ID: DR2220)
Drug Name
PNB-D-glucoside
Synonyms
P-nitrophenyl-beta-D-glucoside; Glucoside, p-nitrophenyl; IFBHRQDFSNCLOZ-RMPHRYRLSA-N; p-Nitrophenyl beta-D-glucoside; p-Nitrophenyl beta-glucoside; p-Nitrophenyl-beta-glucoside; .beta.-D-glucopyranoside, 4-nitrophenyl; 1-O-p-Nitrophenyl-D-glucose; 2492-87-7; 4-Nitrophenyl beta-D-glucopyranoside; 4-Nitrophenyl beta-D-glucoside; 4-Nitrophenyl-beta-D-glucopyranoside; 4-nitrophenyl b-d-glucopyranoside; CHEBI:90259; MFCD00006593; PNPG; beta-D-Glucopyranoside, 4-nitrophenyl; p-Nitrophenyl beta-D-glucopyranoside
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
92930
ChEBI ID
CHEBI:90259
CAS Number
2492-87-7
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-RMPHRYRLSA-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
GH3 beta-glucosidase (BAD1610) DME1678 Bifidobacterium adolescentis
A1A3V8_BIFAA
3.2.1.21
[2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 92930)
2 Structural and biochemical characterization of a GH3 beta-glucosidase from the probiotic bacteria Bifidobacterium adolescentis. Biochimie. 2018 May;148:107-115.

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