Details of the Drug

General Information of Drug (ID: DMQSB6N)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 114.14
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H10O2
IUPAC Name
(E)-4-hydroxyhex-2-enal
Canonical SMILES
CCC(C=CC=O)O
InChI
InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+
InChIKey
JYTUBIHWMKQZRB-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
5283314
ChEBI ID
CHEMBL5277300
CAS Number
17427-08-6
INTEDE ID
DR2061

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
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [2]
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [3]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [2]
Vimentin OTGZLW4J VIME_HUMAN Gene/Protein Processing [2]
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 Reactive carbonyl compounds impair wound healing by vimentin collapse and loss of the primary cilium. Food Chem Toxicol. 2017 Oct;108(Pt A):128-138. doi: 10.1016/j.fct.2017.07.055. Epub 2017 Jul 29.
3 Structural and kinetic determinants of aldehyde reduction by aldose reductase. Biochemistry. 1999 Jan 5;38(1):42-54. doi: 10.1021/bi981794l.