Details of the Drug

General Information of Drug (ID: DMANEC9)

Drug Name
Esculin
Synonyms
Aesculetin glukosid; Aesculinum; Esculetin 6-O-glucoside; Esculetin 6-beta-D-glucoside; Esculin; Esculin hydrate; Esculin hydrate, 97%; Esculine; Esculoside; Polychrome; Venoplant; XHCADAYNFIFUHF-TVKJYDDYSA-N; aesculin; (-)-Esculin; 1Y1L18LQAF; 531-75-9; 6,7-Dihydroxycoumarin 6-glucoside; 6,7-Dihydroxycoumarin-6-O-glucoside; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin; 7-Hydroxy-6-cumarinyl-glucosid; 7-Hydroxy-6-glucosyloxy-2H-chromene; CHEBI:4853; UNII-1Y1L18LQAF
Affected Organisms
Aerococcus viridans
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.28
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 1 hour [1]
Chemical Identifiers
Formula
C15H16O9
IUPAC Name
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Canonical SMILES
C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
InChI
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKey
XHCADAYNFIFUHF-TVKJYDDYSA-N
Cross-matching ID
PubChem CID
5281417
ChEBI ID
CHEMBL482581
CAS Number
531-75-9
UNII
1Y1L18LQAF
DrugBank ID
DB13155
INTEDE ID
DR0620
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
L-glutamine amidohydrolase (GLS) DE3E0VT GLSK_HUMAN Substrate [2]
Beta-glucosidase (bglA) DETQXR5 F2SBM1_TRIRC Substrate [3], [4]
Beta-glucosidase (bglA) DEX0NP3 A0A249DCH3_LACRH Substrate [3]
Beta-glucosidase (bglA) DESLN2J A0A249DCH3_LACRH Substrate [5]
Beta-glucosidase (bglA) DEAZSKX A0A059IXB8_TRIIM Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (cpd:C09264)
3 A prodrug approach to the use of coumarins as potential therapeutics for superficial mycoses. PLoS One. 2013 Nov 18;8(11):e80760.
4 Isolation of transcripts overexpressed in the human pathogen Trichophyton rubrum grown in lipid as carbon source. Can J Microbiol. 2011 Apr;57(4):333-8.
5 Physiological and molecular characterization of atypical isolates of Malassezia furfur. J Clin Microbiol. 2009 Jan;47(1):48-53.