3-Methyl-1-(5-methylfuran-3-yl)butan-1-one

Details

• Internal ID: 8ec12fdb-3f4d-4259-a38f-6040ee13f46f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 3-methyl-1-(5-methylfuran-3-yl)butan-1-one
• SMILES (Canonical): CC1=CC(=CO1)C(=O)CC(C)C
• SMILES (Isomeric): CC1=CC(=CO1)C(=O)CC(C)C
• InChI: InChI=1S/C10H14O2/c1-7(2)4-10(11)9-5-8(3)12-6-9/h5-7H,4H2,1-3H3
• InChI Key: PYRJTDVTJSCEQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 2.30

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
CHEMBL3401	O75469	Pregnane X receptor	92.29%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.66%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.29%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.47%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.23%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.51%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.87%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 10654615
• LOTUS: LTS0236927
• wikiData: Q105216742