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

General Information of Drug (ID: DR2007)
Drug Name
Acetaldehyde
Synonyms
ACETYL GROUP; Acetic ethanol; Acetylaldehyde; Aldehyde acetique; Aldehyde acetique [French]; Aldeide acetica; Aldeide acetica [Italian]; Azetaldehyd; GO1N1ZPR3B; Octowy aldehyd; Octowy aldehyd [Polish]; RCRA waste number U001; UN1089; acetic aldehyde; aldehyde; ethaldehyde; ethanal; ethanone; ethyl aldehyde; 75-07-0; AI3-31167; Acetaldehyd; Acetaldehyd [German]; Acetaldehyde (natural); CCRIS 1396; CH3CHO; CHEBI:15343; EINECS 200-836-8; FEMA No. 2003; HSDB 230; MFCD00006991; NCI-C56326; NSC 7594; UNII-GO1N1ZPR3B; acetaldehyde; acetaldehydes
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 44.05 Topological Polar Surface Area 17.1
Heavy Atom Count 3 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
177
PubChem SID
2088 ; 3384 ; 73431 ; 587302 ; 826652 ; 841087 ; 854897 ; 3135181 ; 5378686 ; 7885680 ; 8143150 ; 8150489 ; 10522935 ; 10534779 ; 11528336 ; 11538262 ; 14709360 ; 15146239 ; 17390069 ; 24438554 ; 24698337 ; 24844966 ; 24844967 ; 24862614 ; 24865119 ; 24873391 ; 24883066 ; 24899137 ; 24900782 ; 24900783 ; 24900784 ; 24900785 ; 24900786 ; 24900787 ; 24900788 ; 24900789 ; 24900790 ; 26703291 ; 30162471 ; 46488150 ; 46488153 ; 48413129 ; 48414938 ; 48416790 ; 48421273 ; 48422755 ; 48424773 ; 49693393 ; 50139618 ; 50139620
ChEBI ID
CHEBI:16571
CAS Number
75-07-0
TTD Drug ID
D0C7WN
Formula
C2H4O
Canonical SMILES
CC=O
InChI
1S/C2H4O/c1-2-3/h2H,1H3
InChIKey
IKHGUXGNUITLKF-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
Acetic acid DM001682
176
Unclear 1 [3] , [4] , [5]
Acetyl Coenzyme A DM003095
444493
Unclear 2 [6] , [5] , [7]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000046 Acetaldehyde Acetic acid Unclear ALDH1A1A1A1 [3], [4], [5]
MR000045 Acetic acid Acetyl-CoA Unclear Unclear [6], [5], [7]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Alcohol dehydrogenase class-I gamma (ADH1C) DME0129 Homo sapiens
ADH1G_HUMAN
1.1.1.1
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Homo sapiens
ADH4_HUMAN
1.1.1.105
[2]
Aldehyde dehydrogenase 1 (ALDH1) DME0286 Homo sapiens
AL1A1_HUMAN
1.2.1.36
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Alcohol dehydrogenase class-I gamma (ADH1C) DME0129 Km = 0.34 microM
ADH1G_HUMAN
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Km = 0.34 microM
ADH4_HUMAN
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 6277).
2 Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
3 Genetic polymorphism in ethanol metabolism: acetaldehyde contribution to alcohol abuse and alcoholism Mol Psychiatry. 2004 Jun;9(6):570-81. doi: 10.1038/sj.mp.4001497.
4 Metabolism of acetaldehyde and custers effect in the yeast Antonie Van Leeuwenhoek. 1981;47(3):209-15. doi: 10.1007/BF00403392.
5 Characterization of Thermotoga neapolitana Alcohol Dehydrogenases in the Ethanol Fermentation Pathway. Biology (Basel). 2022 Sep 5;11(9):1318. doi: 10.3390/biology11091318.
6 [The metabolism of alcohol] Rev Med Liege. 2019 May;74(5-6):265-267.
7 ALDH1A3 Coordinates Metabolism With Gene Regulation in Pulmonary Arterial Hypertension. Circulation. 2021 May 25;143(21):2074-2090. doi: 10.1161/CIRCULATIONAHA.120.048845.

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