2,6-Dihydroxy-2,4-dimethyl-1-benzofuran-3-one

Details

• Internal ID: 4895e282-13ff-4084-a364-ba53263c2ce2
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2,6-dihydroxy-2,4-dimethyl-1-benzofuran-3-one
• SMILES (Canonical): CC1=CC(=CC2=C1C(=O)C(O2)(C)O)O
• SMILES (Isomeric): CC1=CC(=CC2=C1C(=O)C(O2)(C)O)O
• InChI: InChI=1S/C10H10O4/c1-5-3-6(11)4-7-8(5)9(12)10(2,13)14-7/h3-4,11,13H,1-2H3
• InChI Key: ZNVGYHOBTCWGTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.27%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.64%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.89%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.32%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	81.03%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.02%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.06%	94.00%

Plants that contains it

• Sideritis soluta

Cross-Links

• PubChem: 130034884
• LOTUS: LTS0082186
• wikiData: Q105380245