Details of the Drug

General Information of Drug (ID: DMWZKLM)

Drug Name
Decanal
Synonyms
Aldehyde C-10; Aldehyde C10; Capraldehyde; Capric aldehyde; Caprinaldehyde; Caprinic aldehyde; DECALDEHYDE; Decanal; Decanal (natural); Decanaldehyde; Decyl aldehyde; Decyl aldehyde, 95%; Decylic aldehyde; KSMVZQYAVGTKIV-UHFFFAOYSA-N; decylaldehyde; n-DECYLALDEHYDE; n-Decaldehyde; n-Decanal; n-Decyl aldehyde; 1-Decanal; 1-Decanal(mixed isomers); 1-Decyl aldehyde; 112-31-2; 31Z90Q7KQJ; AC1L1QFM; AI3-04860; BRN 1362530; C-10 aldehyde; CHEBI:31457; EINECS 203-957-4; FEMA No. 2362; HSDB 288; MFCD00007031; NSC 6087; NSC6087; UNII-31Z90Q7KQJ
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 156.26
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C10H20O
IUPAC Name
decanal
Canonical SMILES
CCCCCCCCCC=O
InChI
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChIKey
KSMVZQYAVGTKIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8175
ChEBI ID
CHEMBL31457
CAS Number
112-31-2
INTEDE ID
DR2033
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
Aldehyde dehydrogenase 1 (ALDH1)
Main DME 		DE2JP1Y AL1A1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldehyde dehydrogenase, mitochondrial (ALDH2) OTKJ9I3N ALDH2_HUMAN Regulation of Drug Effects [2]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [3]
Guanine nucleotide-binding protein G(olf) subunit alpha (GNAL) OTESDTEU GNAL_HUMAN Drug Response [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Retinoic acid biosynthesis catalyzed by retinal dehydrogenases relies on a rate-limiting conformational transition associated with substrate recognition. Chem Biol Interact. 2013 Feb 25;202(1-3):78-84.
2 Effects of aldehyde dehydrogenase-2 genetic polymorphisms on metabolism of structurally different aldehydes in human liver. Drug Metab Dispos. 2002 Jan;30(1):69-73. doi: 10.1124/dmd.30.1.69.
3 Structural and kinetic determinants of aldehyde reduction by aldose reductase. Biochemistry. 1999 Jan 5;38(1):42-54. doi: 10.1021/bi981794l.
4 Identification of specific ligands for orphan olfactory receptors. G protein-dependent agonism and antagonism of odorants. J Biol Chem. 2005 Mar 25;280(12):11807-15. doi: 10.1074/jbc.M411508200. Epub 2004 Dec 14.