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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 128.21
Logarithm of the Partition Coefficient (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
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChIKey
NUJGJRNETVAIRJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
454
ChEBI ID
CHEMBL17935
CAS Number
124-13-0
INTEDE ID
DR2008
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [1]
Alcohol dehydrogenase class-I gamma (ADH1C) DEM1HNL ADH1G_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
3',5'-cyclic-AMP phosphodiesterase 4A (PDE4A) OTMUUZLF PDE4A_HUMAN Post-Translational Modifications [2]
Acyl-coenzyme A thioesterase 9, mitochondrial (ACOT9) OTBOQE6N ACOT9_HUMAN Post-Translational Modifications [2]
Adhesion G protein-coupled receptor E2 (ADGRE2) OTUYJVYG AGRE2_HUMAN Gene/Protein Processing [3]
Aldehyde dehydrogenase family 3 member B1 (ALDH3B1) OT5NEUQE AL3B1_HUMAN Protein Interaction/Cellular Processes [4]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [5]
Alpha-synuclein (SNCA) OTPWC1MR SYUA_HUMAN Post-Translational Modifications [2]
Autoimmune regulator (AIRE) OTA7G1Y1 AIRE_HUMAN Post-Translational Modifications [2]
Beta-1,3-galactosyltransferase 4 (B3GALT4) OTLKSMQE B3GT4_HUMAN Gene/Protein Processing [3]
cAMP-dependent protein kinase catalytic subunit beta (PRKACB) OT6RMDCE KAPCB_HUMAN Post-Translational Modifications [2]
Carbonic anhydrase 9 (CA9) OTNA51XT CAH9_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.
2 DNA Methylome Analysis of Saturated Aliphatic Aldehydes in Pulmonary Toxicity. Sci Rep. 2018 Jul 12;8(1):10497. doi: 10.1038/s41598-018-28813-z.
3 Transcriptome profile analysis of saturated aliphatic aldehydes reveals carbon number-specific molecules involved in pulmonary toxicity. Chem Res Toxicol. 2014 Aug 18;27(8):1362-70.
4 Molecular characterization, expression analysis, and role of ALDH3B1 in the cellular protection against oxidative stress. Free Radic Biol Med. 2010 Nov 15;49(9):1432-43. doi: 10.1016/j.freeradbiomed.2010.08.004. Epub 2010 Aug 10.
5 Characterization of the glutathione binding site of aldose reductase. Chem Biol Interact. 2001 Jan 30;130-132(1-3):537-48. doi: 10.1016/s0009-2797(00)00297-0.