Details of the Drug

General Information of Drug (ID: DMBC8KM)

Drug Name
Hexylacrolein
Synonyms
Heptylideneacetaldehyde; 2-Nonenal; Non-2-enal; alpha-Nonenyl aldehyde; beta-Hexylacrolein; trans-2-Nonen-1-al; trans-2-Nonenal; trans-2-Nonenal (natural); (E)-2-Nonenal; (E)-2-nonen-1-al; (E)-Non-2-enal; 18829-56-6; 2-NONENAL; 2-Nonen-1-al; 2-Nonenal, (2E)-; 2-Nonenal, (E)-; 2-trans-Nonenal; 2463-53-8; 3-Hexyl-2-propenal; 3-Hexylacrolein; 3-hexyl-acrolein; 8VEO649985; AI3-36268; BRN 1722170; BSAIUMLZVGUGKX-BQYQJAHWSA-N; CCRIS 3326; CCRIS 9203; EINECS 219-562-5; EINECS 242-609-6; FEMA No. 3213; MFCD00007012; NSC 20746; UNII-8VEO649985
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 140.22
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C9H16O
IUPAC Name
(E)-non-2-enal
Canonical SMILES
CCCCCCC=CC=O
InChI
BSAIUMLZVGUGKX-BQYQJAHWSA-N
InChIKey
1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
Cross-matching ID
PubChem CID
5283335
ChEBI ID
CHEBI:61726
CAS Number
18829-56-6
INTEDE ID
DR2058

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
NADPH:quinone reductase (CRYZ)
Main DME 		DE8RYV5 QOR_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldehyde dehydrogenase 1A1 (ALDH1A1) OTCUWZKB AL1A1_HUMAN Drug Response [2]
Aldehyde dehydrogenase, dimeric NADP-preferring (ALDH3A1) OTAYZZE6 AL3A1_HUMAN Drug Response [2]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [3]
Glutathione S-transferase Mu 3 (GSTM3) OTLA2WJT GSTM3_HUMAN Regulation of Drug Effects [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.
2 Selective protection by stably transfected human ALDH3A1 (but not human ALDH1A1) against toxicity of aliphatic aldehydes in V79 cells. Chem Biol Interact. 2001 Jan 30;130-132(1-3):261-73. doi: 10.1016/s0009-2797(00)00270-2.
3 Structural and kinetic determinants of aldehyde reduction by aldose reductase. Biochemistry. 1999 Jan 5;38(1):42-54. doi: 10.1021/bi981794l.
4 Polymorphism of human mu class glutathione transferases. Pharmacogenetics. 2004 Jun;14(6):359-68. doi: 10.1097/00008571-200406000-00005.