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

General Information of Drug (ID: DR0016)
Drug Name
Oxo-2-nonenal
Synonyms
J-001001; 4-Oxo-2-nonenal; LMFA06000254; RT-009836; SCHEMBL437814; SEPPVOUBHWNCAW-FNORWQNLSA-N; SR-01000946218; ZINC3604280; (2E)-4-oxo-2-nonenal; (2E)-4-oxonon-2-enal; (E)-4-oxo-non-2-enal; (E)-4-oxonon-2-enal; (E)-4-oxonon-2-enal.; (e)-4-oxo-2-nonenal; 103560-62-9; 1416AH; 4-Oxononenal; 4-one; 4-oxo-2E-nonenal; 4-oxo-nonenal; AC1O62SK; AKOS006284470; BDBM50318492; CHEBI:58972; CHEMBL1086447; Epitope ID:119070; GTPL6283; HMS3648I03; O-145
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 154.21 Topological Polar Surface Area 34.1
Heavy Atom Count 11 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
6445537
PubChem SID
11969808 ; 15760979 ; 43037731 ; 51137473 ; 53790112 ; 57369861 ; 92741691 ; 103756909 ; 104152853 ; 114573095 ; 121379255 ; 126522570 ; 126559761 ; 132567097 ; 135134506 ; 137005579 ; 137520829 ; 144230172 ; 175442262 ; 178102903 ; 204389695 ; 224311136 ; 226760945 ; 252457309 ; 252465418
ChEBI ID
CHEBI:58972
CAS Number
103560-62-9
TTD Drug ID
D05DTN
Formula
C9H14O2
Canonical SMILES
CCCCCC(=O)C=CC=O
InChI
1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
InChIKey
SEPPVOUBHWNCAW-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
ONA DM004079 N. A. Oxidation - Oxidationn 1 [2]
ONE-GSH DM004075 N. A. Unclear 1 [2]
ONO DM004071 N. A. Reduction - Reduction 1 [2]
ONA-GSH DM004078 N. A. Oxidation - Oxidationn 2 [2]
ONA-GSH DM004078 N. A. Unclear 2 [2]
ONE-MA DM004076 N. A. Unclear 2 [2]
ONO-GSH DM004072 N. A. Reduction - Reduction 2 [2]
ONO-GSH DM004072 N. A. Unclear 2 [2]
ONA-MA DM004077 N. A. Oxidation - Oxidationn 3 [2]
ONA-MA DM004077 N. A. Unclear 3 [2]
ONO-MA DM004073 N. A. Reduction - Reduction 3 [2]
ONO-MA DM004073 N. A. Unclear 3 [2]
DHN-MA DM004074 N. A. Unclear 4 [4]
⏷ Show the Full List of 13  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004439 Oxo-2-nonenal ONO Reduction - Reduction AKR1C2 [2]
MR004443 Oxo-2-nonenal ONE-GSH Unclear Unclear [2]
MR004450 Oxo-2-nonenal ONA Oxidation - Oxidationn ALDH1A1 [2]
MR004451 ONA ONA-GSH Oxidation - Oxidationn ALDH1A1 [2]
MR004444 ONE-GSH ONO-GSH Reduction - Reduction AKR1C2 [2]
MR004445 ONE-GSH ONE-MA Unclear Unclear [2]
MR004448 ONE-GSH ONA-GSH Unclear Unclear [2]
MR004440 ONO ONO-GSH Unclear Unclear [2]
MR004449 ONA-GSH ONA-MA Unclear Unclear [2]
MR004446 ONE-MA ONO-MA Reduction - Reduction AKR1C2 [2]
MR004447 ONE-MA ONA-MA Oxidation - Oxidationn Unclear [2]
MR004441 ONO-GSH ONO-MA Unclear Unclear [2]
MR004442 ONO-MA DHN-MA Unclear Unclear [4]
⏷ Show the Full List of 13 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase 1 (ALDH1) DME0286 Homo sapiens
AL1A1_HUMAN
1.2.1.36
[2]
Aldo-keto reductase 1C2 (AKR1C2) DME0233 Homo sapiens
AK1C2_HUMAN
1.1.1.357
[2]
Aldo-keto reductase 1C3 (AKR1C3) DME0118 Homo sapiens
AK1C3_HUMAN
1.1.1.357
[3]
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: 6283).
2 Mercapturic acid conjugates of 4-hydroxy-2-nonenal and 4-oxo-2-nonenal metabolites are in vivo markers of oxidative stress
3 Instability of C154Y variant of aldo-keto reductase 1C3. Chem Biol Interact. 2017 Oct 1;276:194-202.
4 Quantitation of mercapturic acid conjugates of 4-hydroxy-2-nonenal and 4-oxo-2-nonenal metabolites in a smoking cessation study

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