Hexadeca-7,10,13-trienoic acid

Details

• Internal ID: 5e011f18-f9d1-49c4-a21f-0d176a7c8820
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: hexadeca-7,10,13-trienoic acid
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCC(=O)O
• SMILES (Isomeric): CCC=CCC=CCC=CCCCCCC(=O)O
• InChI: InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)
• InChI Key: KBGYPXOSNDMZRV-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.80

Synonyms

• PD124580

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
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	125.9 nM	Potency	via Super-PRED
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	7.9 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	90.68%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.12%	90.17%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 2826712
• LOTUS: LTS0232673
• wikiData: Q105138204