(7-Methoxy-4,7-dioxohepta-2,5-dienyl) benzoate

Details

• Internal ID: 52f8259b-4737-4d93-9e73-f4f3fd41d3a2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (7-methoxy-4,7-dioxohepta-2,5-dienyl) benzoate
• SMILES (Canonical): COC(=O)C=CC(=O)C=CCOC(=O)C1=CC=CC=C1
• SMILES (Isomeric): COC(=O)C=CC(=O)C=CCOC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C15H14O5/c1-19-14(17)10-9-13(16)8-5-11-20-15(18)12-6-3-2-4-7-12/h2-10H,11H2,1H3
• InChI Key: ZBHZEVCQGXSQQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.80

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
CHEMBL221	P23219	Cyclooxygenase-1	95.32%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.08%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.95%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.73%	91.11%
CHEMBL5028	O14672	ADAM10	81.62%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.40%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 367558
• LOTUS: LTS0134780
• wikiData: Q105370617