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10,11-epoxy tremetone ID: ALA2271144
Chembl Id: CHEMBL2271144
PubChem CID: 11042199
Max Phase: Preclinical
Molecular Formula: C13H14O3
Molecular Weight: 218.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)c1ccc2c(c1)CC(C1(C)CO1)O2
Standard InChI: InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3
Standard InChI Key: GZARMOBQFMOKEQ-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
Calculated Properties Molecular Weight: 218.25Molecular Weight (Monoisotopic): 218.0943AlogP: 1.98#Rotatable Bonds: 2Polar Surface Area: 38.83Molecular Species: NEUTRALHBA: 3HBD: 0#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 1.59CX LogD: 1.59Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.56Np Likeness Score: 1.46
References 1. 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 ]