[(3S,4E,6E)-1-acetyloxytetradeca-4,6-dien-8,10,12-triyn-3-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: d77d5aa0-a536-4a81-9c8d-ba7d0081ac3c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3S,4E,6E)-1-acetyloxytetradeca-4,6-dien-8,10,12-triyn-3-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(CCOC(=O)C)C=CC=CC#CC#CC#CC
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H](CCOC(=O)C)/C=C/C=C/C#CC#CC#CC
• InChI: InChI=1S/C21H22O4/c1-5-7-8-9-10-11-12-13-14-15-20(16-17-24-19(4)22)25-21(23)18(3)6-2/h6,12-15,20H,16-17H2,1-4H3/b13-12+,15-14+,18-6-/t20-/m1/s1
• InChI Key: QHZNYIUZHDAGDF-LCGCMJHXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.30

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	95.63%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.70%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.20%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.33%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	85.49%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.13%	98.75%

Plants that contains it

• Filago congesta

Cross-Links

• PubChem: 163195503
• LOTUS: LTS0198684
• wikiData: Q105221263