The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
3-METHYL-(E)-2-BUTENAL ID: ALA453815
Max Phase: Preclinical
Molecular Formula: C5H8O
Molecular Weight: 84.12
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(C)=CC=O
Standard InChI: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Standard InChI Key: SEPQTYODOKLVSB-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 84.12Molecular Weight (Monoisotopic): 84.0575AlogP: 1.15#Rotatable Bonds: 1Polar Surface Area: 17.07Molecular Species: NEUTRALHBA: 1HBD: 0#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 1.00CX LogD: 1.00Aromatic Rings: 0Heavy Atoms: 6QED Weighted: 0.34Np Likeness Score: 1.99
References 1. Kubo A, Kubo I. (1995) Antimicrobial Agents from Tanacetum balsamita, 58 (10): [10.1021/np50124a013 ] 2. Hammond DG, Rangel S, Kubo I.. (2000) Volatile aldehydes are promising broad-spectrum postharvest insecticides., 48 (9): [PMID:10995371 ] [10.1021/jf000233+ ] 3. PubChem BioAssay data set, 4. Jackson PA, Widen JC, Harki DA, Brummond KM.. (2017) Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions., 60 (3): [PMID:27996267 ] [10.1021/acs.jmedchem.6b00788 ]
