2-Acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate

Details

• Internal ID: e02ae050-37a7-4674-9d5d-6ff70d3f6881
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
• InChI: InChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3
• InChI Key: RHZSZEGKJIYEHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00

Synonyms

• 94753-06-7

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	94.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.64%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.23%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.26%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.91%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.05%	98.75%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 85159009
• LOTUS: LTS0180437
• wikiData: Q105236731