1-(4-Hydroxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one

Details

• Internal ID: ae6ee5dd-12c5-4cc9-8812-79d9a2b83a59
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Furanochalcones
• IUPAC Name: 1-(4-hydroxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
• SMILES (Canonical): C1=CC=C(C=C1)C=CC(=O)C2=C(C3=C(C=C2)OC=C3)O
• SMILES (Isomeric): C1=CC=C(C=C1)C=CC(=O)C2=C(C3=C(C=C2)OC=C3)O
• InChI: InChI=1S/C17H12O3/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H
• InChI Key: WXWGKIBMPDYPTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₃
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.078644241 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.30

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	98.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.54%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.21%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.12%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.75%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.24%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%

Plants that contains it

• Derris ovalifolia
• Millettia erythrocalyx

Cross-Links

• PubChem: 71336598
• LOTUS: LTS0075288
• wikiData: Q105321794