5,7a-Dihydro-4-methoxy-5-(3-phenyl-2-propenylidene) benzofuran

Details

• Internal ID: e03e0785-4f94-4c04-a466-749151d09095
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 5-cinnamylidene-4-methoxy-7aH-1-benzofuran
• SMILES (Canonical): COC1=C2C=COC2C=CC1=CC=CC3=CC=CC=C3
• SMILES (Isomeric): COC1=C2C=COC2C=CC1=CC=CC3=CC=CC=C3
• InChI: InChI=1S/C18H16O2/c1-19-18-15(10-11-17-16(18)12-13-20-17)9-5-8-14-6-3-2-4-7-14/h2-13,17H,1H3
• InChI Key: HKKZOACEVJJVAR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂
• Molecular Weight: 264.30 g/mol
• Exact Mass: 264.115029749 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.50

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.07%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.59%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.05%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.49%	95.50%

Plants that contains it

• Tephrosia purpurea

Cross-Links

• PubChem: 86023906
• LOTUS: LTS0108682
• wikiData: Q105029723