2-Acetyloxytrideca-3,11-dien-5,7,9-triynyl acetate

Details

• Internal ID: 55488a41-20ad-4464-a85c-0f403aa204d5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 2-acetyloxytrideca-3,11-dien-5,7,9-triynyl acetate
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(COC(=O)C)OC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC#CC=CC(COC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3
• InChI Key: IAORFJAAGNUVLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70

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	95.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.63%	97.21%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.43%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.66%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.61%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.22%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.68%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.54%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.32%	89.34%

Plants that contains it

• Carthamus lanatus

Cross-Links

• PubChem: 162858104
• LOTUS: LTS0132570
• wikiData: Q105036213