[(3R,5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate

Details

• Internal ID: 340d0c03-7911-46b6-9400-f068e5139682
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3R,5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
• InChI: InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+/t19-/m1/s1
• InChI Key: VFLBRKFVSDXIMN-HPYNDUAGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.80

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	93.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.67%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.14%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%

Plants that contains it

• Centaurea deusta

Cross-Links

• PubChem: 163023676
• LOTUS: LTS0232113
• wikiData: Q105285354