Pentadeca-7,9,13-trien-11-ynoic acid

Details

• Internal ID: 4d6579cb-6fd8-4374-8993-ae1306caa565
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: pentadeca-7,9,13-trien-11-ynoic acid
• SMILES (Canonical): CC=CC#CC=CC=CCCCCCC(=O)O
• SMILES (Isomeric): CC=CC#CC=CC=CCCCCCC(=O)O
• InChI: InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-3,6-9H,10-14H2,1H3,(H,16,17)
• InChI Key: PWOKSACWZBRZCY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20

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
CHEMBL3060	Q9Y345	Glycine transporter 2	95.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	86.28%	83.82%
CHEMBL1781	P11387	DNA topoisomerase I	84.54%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.95%	91.11%

Plants that contains it

• Baccharis pedunculata

Cross-Links

• PubChem: 163033942
• LOTUS: LTS0051894
• wikiData: Q105215928