1-[(2S)-7-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone

Details

• Internal ID: 517d3173-5217-4d4b-814a-2656fe5b6c71
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 1-[(2S)-7-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C(=CC(=C2)C(=O)C)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC2=C(O1)C(=CC(=C2)C(=O)C)O
• InChI: InChI=1S/C13H14O3/c1-7(2)12-6-10-4-9(8(3)14)5-11(15)13(10)16-12/h4-5,12,15H,1,6H2,2-3H3/t12-/m0/s1
• InChI Key: GWXUAIFBKMNTQY-LBPRGKRZSA-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: 2.60

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.46%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	89.52%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.75%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	87.40%	95.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.50%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.93%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.30%	100.00%

Plants that contains it

• Viguiera pazensis

Cross-Links

• PubChem: 163039918
• LOTUS: LTS0192010
• wikiData: Q105022877