1-(2,3-Dihydroxy-4-methoxyphenyl)ethanone

Details

• Internal ID: 6c878067-3a05-4378-8fab-0431abcabb22
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,3-dihydroxy-4-methoxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C(=C(C=C1)OC)O)O
• SMILES (Isomeric): CC(=O)C1=C(C(=C(C=C1)OC)O)O
• InChI: InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3
• InChI Key: VCONERRCKOKCHE-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50

Synonyms

• 1-(2,3-dihydroxy-4-methoxyphenyl)ethanone
• 2',3'-Dihydroxy-4'-methoxyacetophenone
• 2,3-dihydroxy-4-methoxyacetophenone
• 1-(2,3-dihydroxy-4-methoxyphenyl)ethan-1-one
• Ethanone, 1-(2,3-dihydroxy-4-methoxyphenyl)-
• NSC46636
• Gallacetophenone-4-methyl ether
• SCHEMBL3043734
• CHEMBL3093262
• DTXSID10274518
• Gallacetophenone-4'-methyl Ether
• VCONERRCKOKCHE-UHFFFAOYSA-N
• HY-N7509
• MFCD00180772
• NSC-46636
• AKOS016846163
• AS-64987
• CS-0131114
• FT-0632857
• D90010
• A837009

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	93.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.91%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	86.32%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.90%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.90%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 12820
• LOTUS: LTS0085220
• wikiData: Q82003878