11,16-Dihydroxyoctadeca-9,17-diene-12,14-diyn-1-yl acetate

Details

• Internal ID: 1c9261f7-5cb9-415d-b7f7-7b076e24ffe1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl acetate
• SMILES (Canonical): CC(=O)OCCCCCCCCC=CC(C#CC#CC(C=C)O)O
• SMILES (Isomeric): CC(=O)OCCCCCCCCC=CC(C#CC#CC(C=C)O)O
• InChI: InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3
• InChI Key: VVURZXYIXNNJCG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.90

Synonyms

• DTXSID80702499
• 11,16-Dihydroxyoctadeca-9,17-diene-12,14-diyn-1-yl acetate
• 9,17-octadecadiene-12,14-diyne-1,11,16-triol 1-acetate

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
CHEMBL3060	Q9Y345	Glycine transporter 2	95.69%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.83%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.83%	97.29%
CHEMBL1937	Q92769	Histone deacetylase 2	85.61%	94.75%
CHEMBL1829	O15379	Histone deacetylase 3	84.60%	95.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.57%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.40%	89.34%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.27%	92.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.13%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.80%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%

Plants that contains it

• Angelica keiskei
• Angelica pubescens
• Angelica sinensis
• Oplopanax horridus
• Smyrnium olusatrum

Cross-Links

• PubChem: 53440346
• LOTUS: LTS0235938
• wikiData: Q72434379