Details of the Drug

General Information of Drug (ID: DMPUC8I)

Drug Name
PNA-D-glucopyranoside
Synonyms
P-nitrophenyl-alpha-D-glucopyranoside; A-D-glucopyranoside; p-Nitrophenyl-.beta.-galactoside; (2R,3S,4S,5S,6S)-2-(Hydroxymethyl)-6-(4-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol; 2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol; 2-(hydroxymethyl)-6-(4-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol; 4-Nitrophenyl-; 6-(hydroxymethyl)-2-(4-nitrophenoxy)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol; p-NITROPHENYL-beta-D-GALACTOPYRANOSIDE; p-Nitrophenyl-alpha-D-glucopyranoside; 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
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-UHFFFAOYSA-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
Cross-matching ID
PubChem CID
259380
CAS Number
3150-24-1
INTEDE ID
DR2124

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-galactosidase (bgaB) DEPR1Y7 BGAL_BIFAA Substrate [1]
Neutral alpha-glucosidase AB (GANAB) DEMWKYT GANAB_HUMAN Substrate [2]
Glucosidase II beta (PRKCSH) DE073GW GLU2B_HUMAN Substrate [2]
Beta-galactosidase (bgaB) DEQB4LT A0A2U1B4D0_9BACT Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Beta-galactosidase from Bifidobacterium adolescentis DSM20083 prefers beta(1,4)-galactosides over lactose. Appl Microbiol Biotechnol. 2004 Dec;66(3):276-84.
2 The heterodimeric structure of glucosidase II is required for its activity, solubility, and localization in vivo. Glycobiology. 2000 Aug;10(8):815-27.
3 Identification and characterization of a novel beta-galactosidase from Victivallis vadensis ATCC BAA-548, an anaerobic fecal bacterium. J Microbiol. 2012 Dec;50(6):1034-40.