3-Hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzofuran-6-carboxylic acid

Details

• Internal ID: 6c5c36e1-ad51-45a5-9413-4dd47025255b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: 3-hydroxy-5,7-dimethoxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
• SMILES (Canonical): COC1=C(C(=C2C(=C1)C(CO2)O)OC)C(=O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)C(CO2)O)OC)C(=O)O
• InChI: InChI=1S/C11H12O6/c1-15-7-3-5-6(12)4-17-9(5)10(16-2)8(7)11(13)14/h3,6,12H,4H2,1-2H3,(H,13,14)
• InChI Key: OWIJLQLPOIFVQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₆
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.06338810 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.83%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.65%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163036656
• LOTUS: LTS0205966
• wikiData: Q104193864