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

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Spinacia oleracea (250 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Phaseolus vulgaris (518 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trifolium pratense (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Physalis ixocarpa (96 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lactuca sativa (1092 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lolium multiflorum (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 218.25Molecular Weight (Monoisotopic): 218.0943AlogP: 1.98#Rotatable Bonds: 2
Polar Surface Area: 38.83Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.59CX LogD: 1.59
Aromatic 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]

Source