Details of the Drug

General Information of Drug (ID: DMBK8QI)

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
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,5R,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-RMPHRYRLSA-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
92930
ChEBI ID
CHEBI:90259
CAS Number
2492-87-7
INTEDE ID
DR2220

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
GH3 beta-glucosidase (BAD1610)
Main DME 		DE21ZKX A1A3V8_BIFAA Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structural and biochemical characterization of a GH3 beta-glucosidase from the probiotic bacteria Bifidobacterium adolescentis. Biochimie. 2018 May;148:107-115.