5-(3,5-Dimethyl-1-benzofuran-6-yl)pentan-2-one

Details

• Internal ID: 8d5ba562-17f2-4949-9990-a34f3347503a
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 5-(3,5-dimethyl-1-benzofuran-6-yl)pentan-2-one
• SMILES (Canonical): CC1=CC2=C(C=C1CCCC(=O)C)OC=C2C
• SMILES (Isomeric): CC1=CC2=C(C=C1CCCC(=O)C)OC=C2C
• InChI: InChI=1S/C15H18O2/c1-10-7-14-11(2)9-17-15(14)8-13(10)6-4-5-12(3)16/h7-9H,4-6H2,1-3H3
• InChI Key: MULXWMGYKBEMKX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.30

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	97.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.00%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.17%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.19%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.78%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.44%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.00%	94.45%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 14890357
• LOTUS: LTS0066865
• wikiData: Q105172532