Details of the Drug

General Information of Drug (ID: DMTN0OK)

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

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

128.21

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C8H16O
IUPAC Name: octanal
Canonical SMILES: CCCCCCCC=O
InChI: NUJGJRNETVAIRJ-UHFFFAOYSA-N
InChIKey: 1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

Cross-matching ID

PubChem CID: 454
ChEBI ID: CHEBI:17935
CAS Number: 124-13-0
INTEDE ID: DR2008

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Alcohol dehydrogenase class-II (ADH4)	DEOCWU3	ADH4_HUMAN	Substrate	[2]
Alcohol dehydrogenase class-I gamma (ADH1C)	DEM1HNL	ADH1G_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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	Natural alcohol exposure: is ethanol the main substrate for alcohol dehydrogenases in animals? Chem Biol Interact. 2011 May 30;191(1-3):14-25.
4	13-cis-retinoic acid competitively inhibits 3 alpha-hydroxysteroid oxidation by retinol dehydrogenase RoDH-4: a mechanism for its anti-androgenic effects in sebaceous glands? Biochem Biophys Res Commun. 2003 Mar 28;303(1):273-8.