Pyridine, 1,2,3,4-tetrahydro-1-(1-oxo-2,4,6-decatrienyl)-, (E,E,Z)-

Details

• Internal ID: e40fa0d0-dd59-457b-8f8b-92059ecad74d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (2E,4E,6Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6-trien-1-one
• SMILES (Canonical): CCCC=CC=CC=CC(=O)N1CCCC=C1
• SMILES (Isomeric): CCC/C=C\C=C\C=C\C(=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/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4-,7-6+,12-9+
• InChI Key: MYQLSFPPFMXWEZ-PXUSDECGSA-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: 3.60

Synonyms

• Pyridine, 1,2,3,4-tetrahydro-1-(1-oxo-2,4,6-decatrienyl)-, (E,E,Z)-
• 43110-67-4

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	98.08%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	96.68%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.66%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.70%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.68%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%

Plants that contains it

• Achillea asiatica
• Achillea millefolium

Cross-Links

• PubChem: 14427404
• LOTUS: LTS0158048
• wikiData: Q105175116