Homoisomelodienone

Details

• Internal ID: 87ae8aea-fa1c-4a2a-b021-b73451c8b253
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(2E,5Z)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
• InChI: InChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10-
• InChI Key: FCTFULMZKQYRQV-RQDFUGDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.20

Synonyms

• 135626-22-1
• [(2E,5Z)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
• CHEMBL465645
• 2,5-Heptadienoic acid, 7-(benzoyloxy)-4-oxo-, ethyl ester, (Z,E)-

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	96.67%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.50%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.61%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.27%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438689
• LOTUS: LTS0085899
• wikiData: Q104993351