1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one

Details

• Internal ID: ee5ba3b9-6120-49a4-8e29-f48988fbeb91
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,8-trien-1-one
• SMILES (Canonical): CC=CCCC=CC=CC(=O)N1CCCC=C1
• SMILES (Isomeric): CC=CCCC=CC=CC(=O)N1CCCC=C1
• InChI: InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-3,6-7,9-10,12-13H,4-5,8,11,14H2,1H3
• InChI Key: FEOFBIPCMIUROD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO
• Molecular Weight: 231.33 g/mol
• Exact Mass: 231.162314293 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 3.20

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
CHEMBL4040	P28482	MAP kinase ERK2	98.93%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	95.82%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.28%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.92%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.32%	90.24%

Plants that contains it

• Achillea millefolium

Cross-Links

• PubChem: 72731316
• LOTUS: LTS0169842
• wikiData: Q104994083