(2E,4E,6Z,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6,8-tetraen-1-one

Details

• Internal ID: f09357b0-9ee0-4f54-909c-a1fc207c07e8
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (2E,4E,6Z,8Z)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6,8-tetraen-1-one
• SMILES (Canonical): CC=CC=CC=CC=CC(=O)N1CCCC=C1
• SMILES (Isomeric): C/C=C\C=C/C=C/C=C/C(=O)N1CCCC=C1
• InChI: InChI=1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3/b3-2-,5-4-,7-6+,12-9+
• InChI Key: JLBTYPJRECBOEI-QGMDOSQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO
• Molecular Weight: 229.32 g/mol
• Exact Mass: 229.146664230 g/mol
• Topological Polar Surface Area (TPSA): 20.30 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
CHEMBL4040	P28482	MAP kinase ERK2	99.65%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	92.69%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL4208	P20618	Proteasome component C5	88.59%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.11%	91.11%

Plants that contains it

• Achillea millefolium

Cross-Links

• PubChem: 14427410
• LOTUS: LTS0202632
• wikiData: Q105130606