14-Oxotetradeca-2,4,9-trien-6-ynyl 2-methylbut-2-enoate

Details

• Internal ID: 50c9fdc6-cd0f-4478-8a35-e99fe89f9426
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
• IUPAC Name: 14-oxotetradeca-2,4,9-trien-6-ynyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC=CC#CCC=CCCCC=O
• SMILES (Isomeric): CC=C(C)C(=O)OCC=CC=CC#CCC=CCCCC=O
• InChI: InChI=1S/C19H24O3/c1-3-18(2)19(21)22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20/h3,6,8-9,11,13,15-16H,4,10,12,14,17H2,1-2H3
• InChI Key: ZRECHGNXQJXVQF-UHFFFAOYSA-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): 43.40 Ų
• XlogP: 3.90

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	94.87%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.72%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.34%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.84%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Packera clevelandii

Cross-Links

• PubChem: 162889479
• LOTUS: LTS0091144
• wikiData: Q105381915