Toxol

Details

• Internal ID: 4b6d6ab9-3171-421a-8084-896508ebf6f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
• SMILES (Canonical): CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O
• SMILES (Isomeric): CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O
• InChI: InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1
• InChI Key: KWZYQHQNOWRQRG-OLZOCXBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80

Synonyms

• YQX3QAA4JL
• 26296-56-0
• UNII-YQX3QAA4JL
• NSC-247530
• 1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
• Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-
• Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-
• Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
• Ethanone, 1-(2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-, (2S-trans)-
• CHEBI:9645
• 1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
• C08979
• Q7830449

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.92%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	85.88%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.78%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	82.23%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.46%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%

Plants that contains it

• Ophryosporus charua
• Xenophyllum ciliolatum

Cross-Links

• PubChem: 441948
• LOTUS: LTS0221778
• wikiData: Q7830449