[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate

Details

• Internal ID: ef65994c-3597-46ec-af17-47591c4a05f1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
• InChI: InChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3/b7-5+,12-8-/t16-,17+/m1/s1
• InChI Key: QHOZIKGCMAXNBQ-JKGYYUKCSA-N
• Popularity: 2 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

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.38%	91.49%
CHEMBL2581	P07339	Cathepsin D	85.17%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.16%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.51%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 163037293
• LOTUS: LTS0134745
• wikiData: Q105221060