12-Acetyloxytetradeca-4,6-dien-8,10-diynyl acetate

Details

• Internal ID: 62473a64-0681-4299-9875-740555af3e1f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 12-acetyloxytetradeca-4,6-dien-8,10-diynyl acetate
• SMILES (Canonical): CCC(C#CC#CC=CC=CCCCOC(=O)C)OC(=O)C
• SMILES (Isomeric): CCC(C#CC#CC=CC=CCCCOC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H22O4/c1-4-18(22-17(3)20)14-12-10-8-6-5-7-9-11-13-15-21-16(2)19/h5-7,9,18H,4,11,13,15H2,1-3H3
• InChI Key: ASMIGZJIULEHMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.50

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	95.73%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.37%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.37%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.32%	94.45%
CHEMBL202	P00374	Dihydrofolate reductase	84.64%	89.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.71%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.68%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.13%	98.75%

Plants that contains it

• Cotula coronopifolia

Cross-Links

• PubChem: 163101580
• LOTUS: LTS0083877
• wikiData: Q104917934