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
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
XHCADAYNFIFUHF-TVKJYDDYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
5281417
ChEBI ID
CHEBI:4853
CAS Number
531-75-9
DrugBank ID
DB13155
INTEDE ID
DR0620

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.