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

General Information of Drug (ID: DR2058)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 140.22 Topological Polar Surface Area 17.1
Heavy Atom Count 10 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
5283335
ChEBI ID
CHEBI:61726
CAS Number
18829-56-6
Formula
C9H16O
Canonical SMILES
CCCCCCC=CC=O
InChI
1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
InChIKey
BSAIUMLZVGUGKX-BQYQJAHWSA-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
Hexylacrolein Metabolite A DM006527 N. A. Reduction - Hydrogenation 1 [2]
Hexylacrolein Metabolite B DM006528 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007033 Hexylacrolein Hexylacrolein Metabolite A Reduction - Hydrogenation CRYZ [2]
MR007034 Hexylacrolein Hexylacrolein Metabolite B Reduction - Reduction CRYZ [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
NADPH:quinone reductase (CRYZ) DME0468 Homo sapiens
QOR_HUMAN
1.6.5.5
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
NADPH:quinone reductase (CRYZ) DME0468 Km = 0.48 microM
QOR_HUMAN
[2]
References
1 The Stability and Shelf Life of Food (Second Edition). Woodhead Publishing Series in Food Science. Technology and Nutrition. 2016;293-309.
2 Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.

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