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

General Information of Drug (ID: DR2008)
Drug Name
Octanal
Synonyms
ALDEHIDO C-8; Aldehyde C-8; Aldehyde C8; Antifoam-LF; Caprylaldehyd; Caprylaldehyde; Caprylic aldehyde; Kaprylaldehyd; OCTYLALDEHYDE; Octaldehyde; Octanal; Octanal (natural); Octanal, tech.; Octanaldehyde; Octanoic aldehyde; Octyl aldehyde; Octyl aldehydes; Octylaldehyd; Oktanal; Oktylaldehyd; n-Caprylaldehyde; n-Octaldehyde; n-Octanal; n-Octanaldehyde; n-Octyl aldehyde; n-Octylal; 1-Caprylaldehyde; 1-Octaldehyde; 1-Octylaldehyde; 1-octanal; 124-13-0; C-8 aldehyde; FEMA No. 2797; HSDB 5147; MFCD00007029; NSC 1508; UNII-XGE9999H19
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 128.21 Topological Polar Surface Area 17.1
Heavy Atom Count 9 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
454
ChEBI ID
CHEBI:17935
CAS Number
124-13-0
Formula
C8H16O
Canonical SMILES
CCCCCCCC=O
InChI
1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChIKey
NUJGJRNETVAIRJ-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
Octanoic acid DM004065
379
Oxidation - Oxidationn 1 [3]
Octanol DM004066
957
Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004430 Octanal Octanoic acid Oxidation - Oxidationn oxdr [3]
MR004431 Octanal Octanol Reduction - Reduction ALR [3]
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]
Aldehydes reductase (ALR) DMEN198 Bacteroides fragilis Not Available Not Available [3]
NAD+ oxidoreductase (oxdr) DMEN197 . Not Available Not Available [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 = 9.6 microM
ADH1G_HUMAN
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Km = 9.6 microM
ADH4_HUMAN
[2]
References
1 Aldehydes, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry. WileyVCH Verlag GmbH Co. KGaA, 2013.
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 The biodistribution and metabolic fate of inhaled 11C-octanal in the rat after acute exposure

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