[(4E,6E,10E,12E)-tetradeca-4,6,10,12-tetraen-8-ynyl] acetate

Details

• Internal ID: f378fcfb-9f9e-42ac-86e3-4c1df74e4c40
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(4E,6E,10E,12E)-tetradeca-4,6,10,12-tetraen-8-ynyl] acetate
• SMILES (Canonical): CC=CC=CC#CC=CC=CCCCOC(=O)C
• SMILES (Isomeric): C/C=C/C=C/C#C/C=C/C=C/CCCOC(=O)C
• InChI: InChI=1S/C16H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-6,9-12H,13-15H2,1-2H3/b4-3+,6-5+,10-9+,12-11+
• InChI Key: UWBOXJNXDPRYIO-ZRIKKMCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10

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	93.60%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.75%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.61%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.64%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.53%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%

Plants that contains it

• Centaurea cineraria subsp. cineraria
• Cotula coronopifolia
• Saussurea alpina

Cross-Links

• PubChem: 15081397
• LOTUS: LTS0126494
• wikiData: Q105280264