(2E,4E,8Z,10E,12E)-N-(2-methylprop-2-enyl)tetradeca-2,4,8,10,12-pentaenamide

Details

• Internal ID: b45f60f7-ebeb-4594-8583-4615198ebe6b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (2E,4E,8Z,10E,12E)-N-(2-methylprop-2-enyl)tetradeca-2,4,8,10,12-pentaenamide
• SMILES (Canonical): CC=CC=CC=CCCC=CC=CC(=O)NCC(=C)C
• SMILES (Isomeric): C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(=C)C
• InChI: InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15H,2,10-11,16H2,1,3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+
• InChI Key: WNHIJVVUHZCVLZ-JDXPBYPHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO
• Molecular Weight: 271.40 g/mol
• Exact Mass: 271.193614421 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 4.80

Synonyms

• SCHEMBL1029489

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	99.76%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.91%	89.34%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.14%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.02%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.33%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.97%	94.45%

Plants that contains it

• Zanthoxylum bungeanum

Cross-Links

• PubChem: 5316465
• LOTUS: LTS0130895
• wikiData: Q105309088