(E)-9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one

Details

• Internal ID: 5c49993f-cee4-447e-9d07-a1bd681076b3
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (E)-9-(furan-3-yl)-2,6-dimethylnon-6-en-4-one
• SMILES (Canonical): CC(C)CC(=O)CC(=CCCC1=COC=C1)C
• SMILES (Isomeric): CC(C)CC(=O)C/C(=C/CCC1=COC=C1)/C
• InChI: InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3/b13-5+
• InChI Key: ILWBIDIEAHLKTC-WLRTZDKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.11%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.25%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.81%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.53%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.39%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.03%	100.00%

Plants that contains it

• Ursinia abrotanifolia
• Ursinia nana
• Ursinia serrata

Cross-Links

• PubChem: 15161340
• LOTUS: LTS0163549
• wikiData: Q105115503