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

General Information of Drug (ID: DR2062)
Drug Name
Hydroxy-2-nonenal
Synonyms
Trans-4-Hydroxy-2-nonenal; 4-Hydroxy-2-nonenal; (+/-)4-HYDROXYNON-2-ENAL; SCHEMBL3920; (2E)-4-Hydroxy-2-nonenal; (2E)-4-hydroxynon-2-enal; (E)-4-Hydroxynonenal; (E)-4-hydroxy-2-nonenal; (E)-4-hydroxynon-2-enal; 128946-65-6; 2-NONENAL, 4-HYDROXY-; 29343-52-0; 4 hydroxynonenal; 4-HNE; 4-Hydroxy-2,3-nonenal; 4-Hydroxynonenal; 4-hydroxy-2E-nonenal; 4-hydroxynon-2-enal; 4-hydroxynonen-2-al; 4HNE; 75899-68-2; AC1NR22M; AC1Q2VOQ; AC1Q6PP5; C9H16O2; CCRIS 1781; CCRIS 6927; CCRIS 9028; CHEBI:32585; CHEBI:58968; CHEMBL454280; HNE; NCGC00161254-02
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 156.22 Topological Polar Surface Area 37.3
Heavy Atom Count 11 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
5283344
PubChem SID
7850465 ; 8147636 ; 11038923 ; 15243184 ; 26754765 ; 26758900 ; 39316755 ; 47364913 ; 47810490 ; 49997939 ; 50064651 ; 50073999 ; 53787583 ; 56310906 ; 56313782 ; 57358914 ; 78199627 ; 84974784 ; 85789434 ; 92741689 ; 103139717 ; 103583149 ; 104046402 ; 104099050 ; 113859801 ; 117426862 ; 117624029 ; 117682336 ; 124892328 ; 126525076 ; 132557581 ; 134339608 ; 135011386 ; 135023140 ; 135110627 ; 137003316 ; 137005578 ; 137520823 ; 141872936 ; 144206614 ; 162093330 ; 163687944 ; 178102894 ; 179148321 ; 184589924 ; 204435083 ; 226396012 ; 250132934 ; 252457420 ; 252467740
ChEBI ID
CHEBI:32585
CAS Number
83038-87-3
TTD Drug ID
D08UPA
Formula
C9H16O2
Canonical SMILES
CCCCCC(C=CC=O)O
InChI
1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
InChIKey
JVJFIQYAHPMBBX-FNORWQNLSA-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
4-hydroxynonenoic acid DM006533
10442150
Oxidation - Oxidationn 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007040 Hydroxy-2-nonenal 4-hydroxynonenoic acid Oxidation - Oxidationn Unclear [3]
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 = 0.55 microM
QOR_HUMAN
[2]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 6274).
2 Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.
3 The effect of the lipid peroxidation product 4-hydroxynonenal and of its metabolite 4-hydroxynonenoic acid on respiration of rat kidney cortex mitochondria

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