methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate

Details

• Internal ID: 565a1c8e-82b1-40cf-9959-6e4e274af01b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
• SMILES (Canonical): CC(=O)C(C(=CC=CC(=O)OC)C=O)OC(=O)C
• SMILES (Isomeric): CC(=O)[C@H](/C(=C\C=CC(=O)OC)/C=O)OC(=O)C
• InChI: InChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4-7,12H,1-3H3/b6-4?,10-5-/t12-/m1/s1
• InChI Key: ZDTIBPQJDROEEG-WSIDIJOVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.07903816 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 0.10

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	92.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.64%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	89.52%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	85.96%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.24%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.65%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.51%	94.33%
CHEMBL2581	P07339	Cathepsin D	80.08%	98.95%

Plants that contains it

• Pinus strobus

Cross-Links

• PubChem: 162966475
• LOTUS: LTS0130988
• wikiData: Q105372710