1-Hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl acetate

Details

• Internal ID: 670d8208-acb7-4876-aadf-d5a0098db3b0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl acetate
• SMILES (Canonical): CC=CC#CC#CC#CC=CC(CO)OC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC#CC=CC(CO)OC(=O)C
• InChI: InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h3-4,11-12,15-16H,13H2,1-2H3
• InChI Key: WKRNHBCXIBQLQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.85%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.11%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.56%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.10%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.29%	97.21%

Plants that contains it

• Carthamus lanatus

Cross-Links

• PubChem: 162920920
• LOTUS: LTS0207492
• wikiData: Q105307653