[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate

Details

• Internal ID: e82459f4-c34e-47ba-98ce-0e4ef17d44a7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
• InChI: InChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-11,18H,12-15H2,1-3H3/b5-4+,11-10+/t18-/m1/s1
• InChI Key: QQRFFZAYQSFFQP-DFCFZKSTSA-N
• Popularity: 2 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: 3.60

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	93.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.69%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.66%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.61%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.50%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.45%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.31%	97.21%

Plants that contains it

• Coreopsis capillacea

Cross-Links

• PubChem: 162971088
• LOTUS: LTS0104626
• wikiData: Q105226006