Dehydromadisone

Details

• Internal ID: 15157360-b2ed-4e39-bfac-f3da7acfe4ee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)ethanone
• SMILES (Canonical): CCC1=C(C(=C(C=C1O)OC)C(=O)C)O
• SMILES (Isomeric): CCC1=C(C(=C(C=C1O)OC)C(=O)C)O
• InChI: InChI=1S/C11H14O4/c1-4-7-8(13)5-9(15-3)10(6(2)12)11(7)14/h5,13-14H,4H2,1-3H3
• InChI Key: ZRXACNDSXHLXLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20

Synonyms

• 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)ethanone
• RefChem:131533
• CHEBI:214560

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	95.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.50%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.70%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.59%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.21%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.08%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.36%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132529224
• LOTUS: LTS0128629
• wikiData: Q104202733