1-(5-Methoxyfuran-2-yl)ethanone

Details

• Internal ID: 462f0c6c-a78b-454c-b6d2-44b179b1b7c6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(5-methoxyfuran-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC=C(O1)OC
• SMILES (Isomeric): CC(=O)C1=CC=C(O1)OC
• InChI: InChI=1S/C7H8O3/c1-5(8)6-3-4-7(9-2)10-6/h3-4H,1-2H3
• InChI Key: VJRMEROKMGZTOZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₃
• Molecular Weight: 140.14 g/mol
• Exact Mass: 140.047344113 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.30

Synonyms

• 65827-50-1
• SCHEMBL1603168
• DTXSID40736412
• 1-(5-Methoxyfuran-2-yl)ethan-1-one

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.70%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.34%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.10%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.94%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.31%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%

Plants that contains it

• Phellodendron amurense

Cross-Links

• PubChem: 67092398
• LOTUS: LTS0239986
• wikiData: Q82680783