[(3S,8S,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate

Details

• Internal ID: d6397f89-0482-4ff2-8ddd-18edc3c4eb46
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(3S,8S,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate
• SMILES (Canonical): CC(=O)OC(C=CCCCC=C)C#CC#CC(C=C)O
• SMILES (Isomeric): CC(=O)O[C@@H](/C=C\CCCC=C)C#CC#C[C@H](C=C)O
• InChI: InChI=1S/C17H20O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h4-5,9,13,16-17,19H,1-2,6-8H2,3H3/b13-9-/t16-,17-/m0/s1
• InChI Key: HLVQUNXVXXEPER-QQGHQYIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.09%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.55%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.84%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.83%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.65%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.08%	82.50%

Plants that contains it

• Helianthus angustifolius

Cross-Links

• PubChem: 162927224
• LOTUS: LTS0118329
• wikiData: Q105030332