1-(4-Hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone

Details

• Internal ID: 71032a9e-08c8-4f13-805c-25b1cc02e49d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 1-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)C
• SMILES (Isomeric): CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)C
• InChI: InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3
• InChI Key: NGFZSKZFASBMBR-UHFFFAOYSA-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: 3.10

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	97.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	89.22%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.86%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.29%	94.80%

Plants that contains it

• Lasiolaena morii
• Tagetes erecta

Cross-Links

• PubChem: 12838731
• LOTUS: LTS0112133
• wikiData: Q105178890