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

General Information of Drug (ID: DR2004)
Drug Name
Heptyl carbinol
Synonyms
Alcohol C-8; Alcohols, C6-12; Alfol 8; Capryl alcohol; Dytol M-83; EPAL 8; Fatty alcohol(C8); 1-Octanol; Lorol 20; Lorol C 8-98; N-octanol; N-octyl-alcohol; Octan-1-ol; Octilin; Octyl alcohol; Octyl alcohol (natural); Octyl alcohol, normal-primary; Octyl alcohol, primary; Primary octyl alcohol; Sipol L8; caprylic alcohol; n-Capryl alcohol; n-Caprylic alcohol; n-Heptyl carbinol; n-Octan-1-ol; n-Octyl alcohol; octanol; octyl-alcohol; 1-Hydroxyoctane; 1-Octyl alcohol; 1-octanol; 111-87-5; C8 alcohol; Caswell No. 611A; FEMA Number 2800
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 130.229 Topological Polar Surface Area 20.2
Heavy Atom Count 9 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
957
PubChem SID
3023 ; 4018 ; 75195 ; 587845 ; 822750 ; 830282 ; 3135282 ; 7544276 ; 8025740 ; 8142741 ; 8144978 ; 8150889 ; 10504085 ; 14709457 ; 15170672 ; 17389591 ; 24430804 ; 24439314 ; 24847103 ; 24857646 ; 24857945 ; 24862171 ; 24867772 ; 24870797 ; 24890156 ; 24901178 ; 24901179 ; 26752869 ; 26752870 ; 30055059 ; 30955680 ; 31551468 ; 32858912 ; 36655397 ; 37354943 ; 48415132 ; 48417290 ; 48419137 ; 48425414 ; 48426134 ; 49732778 ; 49846420 ; 49856865 ; 53788048 ; 57320621 ; 57646905 ; 57648362 ; 57648399 ; 78684725 ; 81059635
ChEBI ID
CHEBI:16188
CAS Number
111-87-5
TTD Drug ID
D00VJY
Formula
C8H18O
Canonical SMILES
CCCCCCCCO
InChI
1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey
KBPLFHHGFOOTCA-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
2-octanol DM006521
20083
Oxidation - Oxidationn 1 [3]
3-octanol DM006522
11527
Unclear 1 [3]
5-oxohexanoic acid DM006523
18407
Unclear 1 [3]
6-oxoheptanoic acid DM006524
98810
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007026 Heptyl carbinol 2-octanol Oxidation - Oxidationn ADH1C ... [3]
MR007027 Heptyl carbinol 3-octanol Unclear Unclear [3]
MR007028 Heptyl carbinol 5-oxohexanoic acid Unclear Unclear [3]
MR007029 Heptyl carbinol 6-oxoheptanoic acid Unclear Unclear [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]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Alcohol dehydrogenase class-I gamma (ADH1C) DME0129 Km = 0.39 microM
ADH1G_HUMAN
[2]
Alcohol dehydrogenase class-II (ADH4) DME0130 Km = 0.39 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: 4278).
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 metabolism of n-octane in Fischer 344 rats

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