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

General Information of Drug (ID: DR2373)
Drug Name
Ethyl gallate
Synonyms
ETHYL GALLATE; Ethyl 3,4,5-trihydroxybenzoate; Ethyl-3,4,5-trihydroxybenzoate; Ethylester kyseliny gallove; Ethylgallate; Gallic aci; Gallic acid ethyl ester; Gallic acid, ethyl ester; NIPA 48; Nipa No. 48; Nipagallin A; Phyllemblin; Progallin A; Q-100846; VFPFQHQNJCMNBZ-UHFFFAOYSA-N; 235I6UDD3L; 3,4,5-Trihydroxybenzoic acid ethyl ester; 831-61-8; AK-94174; BRN 2116014; Benzoic acid, 3,4,5-trihydroxy-, ethyl ester; CHEBI:87247; CHEMBL453196; EINECS 212-608-5; Ethylester kyseliny gallove [Czech]; NSC 402626; NSC402626; UNII-235I6UDD3L
Indication Pulmonary oedema [ICD11: CB01] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 198.17 Topological Polar Surface Area 87
Heavy Atom Count 14 Rotatable Bond Count 3
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
13250
ChEBI ID
CHEBI:87247
CAS Number
831-61-8
TTD Drug ID
D06CPD
Formula
C9H10O5
Canonical SMILES
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-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
Gallic acid DM003879
370
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004245 Ethyl gallate Gallic acid Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Glucansucrase (gtf106B) DME1495 Lactobacillus reuteri
Q5SBN3_LACRE
2.4.1.5
[2]
References
1 Ethyl gallate attenuates acute lung injury through Nrf2 signaling. Biochimie. 2013 Dec;95(12):2404-14.
2 Exploring the effects of plant odors, from tree species of differing host quality, on the response of Lymantria dispar males to female sex pheromones. J Chem Ecol. 2017 Mar;43(3):243-253.
3 LC-MS/MS method for the simultaneous determination of ethyl gallate and its major metabolite in rat plasma

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