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 METHYLShow 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

Alternative Forms

  1. Parent:

    ALA463974

    TREMETONE

Associated Targets(Human)

HT-1080 (3966 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Spinacia oleracea (250 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: 202.25Molecular Weight (Monoisotopic): 202.0994AlogP: 2.77#Rotatable Bonds: 2
Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.45CX LogD: 2.45
Aromatic 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]

Source