[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate

Details

• Internal ID: f6f407b1-8221-453b-9542-a0a93f48b814
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CC(CCCCCC=C)OC(=O)C
• SMILES (Isomeric): C/C=C\C#CC#C/C=C/[C@H](CCCCCC=C)OC(=O)C
• InChI: InChI=1S/C19H24O2/c1-4-6-8-10-11-13-15-17-19(21-18(3)20)16-14-12-9-7-5-2/h4-6,15,17,19H,2,7,9,12,14,16H2,1,3H3/b6-4-,17-15+/t19-/m0/s1
• InChI Key: QJYJSVFFLGGXAF-WYJLNWIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.27%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.32%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.85%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.95%	93.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.23%	92.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.08%	96.95%
CHEMBL236	P41143	Delta opioid receptor	80.79%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.50%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.43%	91.19%

Plants that contains it

• Inulanthera tridens

Cross-Links

• PubChem: 163048762
• LOTUS: LTS0206906
• wikiData: Q105222966