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

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

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 202.25

Molecular Weight (Monoisotopic): 202.0994

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.54

Np 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

Source(1):

• Scientific Literature