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

General Information of Drug (ID: DR0620)
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
Indication Appendicitis [ICD11: DB10] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 340.28 Topological Polar Surface Area 146
Heavy Atom Count 24 Rotatable Bond Count 3
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
5281417
ChEBI ID
CHEBI:4853
CAS Number
531-75-9
Formula
C15H16O9
Canonical SMILES
C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Esculetin DM003876
5281416
Hydrolysis - Hydrolyzation 1 [2]
Esculetin beta-glucosidases DM003875 N. A. Hydrolysis - Hydrolyzation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004239 Esculin Esculetin beta-glucosidases Hydrolysis - Hydrolyzation Unclear [2]
MR004240 Esculin Esculetin Hydrolysis - Hydrolyzation GBA1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Acid beta-glucosidase (GBA1) DMEN169 Homo sapiens
GBA1_HUMAN
2.4.1.-
[2]
Beta-glucosidase (bglA) DME1043 Malassezia furfur
A0A249DCH3_LACRH
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1044 Malassezia sympodialis
A0A249DCH3_LACRH
3.2.1.21
[3]
Beta-glucosidase (bglA) DME1045 Trichophyton interdigitale
A0A059IXB8_TRIIM
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1047 Trichophyton rubrum
F2SBM1_TRIRC
3.2.1.21
[2] , [4]
L-glutamine amidohydrolase (GLS) DME0126 Homo sapiens
GLSK_HUMAN
3.5.1.2
[5]
⏷ Show the Full List of 6  DME(s)
References
1 The Drugs.com International Drug Name Database: Esculin
2 A prodrug approach to the use of coumarins as potential therapeutics for superficial mycoses. PLoS One. 2013 Nov 18;8(11):e80760.
3 Physiological and molecular characterization of atypical isolates of Malassezia furfur. J Clin Microbiol. 2009 Jan;47(1):48-53.
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 KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (cpd:C09264)

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