[(4R,7E,9E)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate

Details

• Internal ID: 0d85c663-b9dc-4373-be33-414e172a33f5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(4R,7E,9E)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
• SMILES (Canonical): CCCC(CCC=CC=CC#CC#CC=CCO)OC(=O)C
• SMILES (Isomeric): CCC[C@H](CC/C=C/C=C/C#CC#CC=CCO)OC(=O)C
• InChI: InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12?/t19-/m1/s1
• InChI Key: SFZVRHWQKJMBGD-AAULXMKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00

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
CHEMBL4040	P28482	MAP kinase ERK2	98.51%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.39%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.95%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.36%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.86%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.34%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.32%	96.95%

Plants that contains it

• Bupleurum longiradiatum

Cross-Links

• PubChem: 162962922
• LOTUS: LTS0129485
• wikiData: Q105252186