[(2Z,8Z)-10-hydroxydeca-2,8-dien-4,6-diynyl] acetate

Details

• Internal ID: c1c30328-17ac-424f-afdf-2643ac20093f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2Z,8Z)-10-hydroxydeca-2,8-dien-4,6-diynyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC=CCO
• SMILES (Isomeric): CC(=O)OC/C=C\C#CC#C/C=C\CO
• InChI: InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3/b8-6-,9-7-
• InChI Key: GIGGXKLEONLSKG-VRHVFUOLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20

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	93.79%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.80%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.26%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.59%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.72%	89.34%

Plants that contains it

• Erigeron filifolius
• Piper retrofractum

Cross-Links

• PubChem: 90471873
• LOTUS: LTS0177411
• wikiData: Q105248612