1-Hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl acetate

Details

• Internal ID: a16fb592-b672-4531-870b-c4e00534dc0f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl acetate
• SMILES (Canonical): CC=CC#CC#CC=CC=CC(CCO)OC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC=CC=CC(CCO)OC(=O)C
• InChI: InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h3-4,9-12,16-17H,13-14H2,1-2H3
• InChI Key: XUKMJXPJQROFGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80

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	95.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.82%	97.21%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.03%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.42%	98.75%

Plants that contains it

• Centaurea diluta

Cross-Links

• PubChem: 162966551
• LOTUS: LTS0181671
• wikiData: Q105342377