N-(2-Methylpropyl)dodeca-2,4,8,10-tetraenamide

Details

• Internal ID: dcc78d5d-35cc-4489-9c03-194eb2a6214d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
• SMILES (Canonical): CC=CC=CCCC=CC=CC(=O)NCC(C)C
• SMILES (Isomeric): CC=CC=CCCC=CC=CC(=O)NCC(C)C
• InChI: InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)
• InChI Key: VLGRWXYRKYWRPX-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO
• Molecular Weight: 247.38 g/mol
• Exact Mass: 247.193614421 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 4.20

Synonyms

• SCHEMBL4909432
• DTXSID10276456
• dodeca-2,4,8,10-tetraenoic acid isobutylamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL253	P34972	Cannabinoid CB2 receptor	57 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.02%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.58%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.57%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.26%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.90%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	83.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.70%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.22%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.84%	94.45%

Plants that contains it

• Acmella ciliata
• Asarum heterotropoides
• Asarum sieboldii
• Echinacea angustifolia
• Echinacea pallida
• Echinacea purpurea
• Salmea scandens

Cross-Links

• PubChem: 156638
• LOTUS: LTS0042866
• wikiData: Q105288392