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

General Information of Drug (ID: DR2061)
Drug Name
J-009747
Synonyms
LMFA06000016; LS-75538; RT-005620; S14-1394; SCHEMBL1269927; SR-01000946533; (E)-4-HYDROXYHEXENAL; (E)-4-Hydroxy-2-hexenal; (E)-4-hydroxy-hex-2-enal; 4-Hydroxy-2-hexenal; JYTUBIHWMKQZRB-ONEGZZNKSA-N; (E)-4-hydroxyhex-2-enal; 1086AH; 160708-91-8; 17427-08-6; 17427-21-3; 2-HEXENAL, 4-HYDROXY-; 2-Hexenal, 4-hydroxy-, (2E)-; 2-Hexenal, 4-hydroxy-, (E)-; 4-Hydroxyhexenal; 4-hydroxy-2E-hexenal; AC1NR205; AKOS006273451; CCRIS 9201; HMS3648N12
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 114.14 Topological Polar Surface Area 37.3
Heavy Atom Count 8 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
5283314
CAS Number
17427-08-6
Formula
C6H10O2
Canonical SMILES
CCC(C=CC=O)O
InChI
1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+
InChIKey
JYTUBIHWMKQZRB-ONEGZZNKSA-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
Hex-2-ene-1,4-diol DM004940
54442955
Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005337 J-009747 Hex-2-ene-1,4-diol 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 = 0.13 microM
QOR_HUMAN
[2]
References
1 trans-4-Hydroxy-2-hexenal: a reactive metabolite from the macrocyclic pyrrolizidine alkaloid senecionine. Science. 1985 Aug 2;229(4712):472-5.
2 Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.