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tremetone ID: ALA463974
Chembl Id: CHEMBL463974
Cas Number: 4976-25-4
PubChem CID: 78673
Max Phase: Preclinical
Molecular Formula: C13H14O2
Molecular Weight: 202.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Tremetone | Tremetone|Tremeton|4976-25-4|CHEBI:9656|451MA27V7H|1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone|Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)-|AC1L2VQM|AC1Q5GF9|UNII-451MA27V7H|NSC-247531|NSC 247531|TREMETONE [MI]|AI3-44563|CHEMBL463974|Ketone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl|DTXSID501031865|AKOS040747548|C08992|Q18208345|1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone|2,3-DIHYDRO-2(R)-ISOPROPENYL-5-BENZOFURANYL METHYL Show More⌵
Canonical SMILES: C=C(C)[C@H]1Cc2cc(C(C)=O)ccc2O1
Standard InChI: InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
Standard InChI Key: UVYUUQGGBNKRFU-CYBMUJFWSA-N
Associated Targets(Human) 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
Calculated Properties Molecular Weight: 202.25Molecular Weight (Monoisotopic): 202.0994AlogP: 2.77#Rotatable Bonds: 2Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.45CX LogD: 2.45Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.54Np Likeness Score: 0.74
References 1. Banskota AH, Tezuka Y, Prasain JK, Matsushige K, Saiki I, Kadota S.. (1998) Chemical constituents of Brazilian propolis and their cytotoxic activities., 61 (7): [PMID:9677271 ] [10.1021/np980028c ] 2. Céspedes CL, Uchoa A, Salazar JR, Perich F, Pardo F.. (2002) Plant growth inhibitory activity of p-hydroxyacetophenones and tremetones from Chilean endemic Baccharis species and some analogous: a comparative study., 50 (8): [PMID:11929285 ] [10.1021/jf011108g ]