4-(2-Carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Details

• Internal ID: de9f4101-7228-4ead-bd0e-799a317ebec2
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-(2-carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)C=CC(=O)O)C(=O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)C=CC(=O)O)C(=O)O)O)O
• InChI: InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)
• InChI Key: GJHXGOBGPWPCCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₈
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.06886740 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.60

Synonyms

• B0005-053383

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	99.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.04%	91.49%
CHEMBL3194	P02766	Transthyretin	92.67%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.11%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.05%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.92%	95.50%

Plants that contains it

• Meehania fargesii

Cross-Links

• PubChem: 73803409
• LOTUS: LTS0055571
• wikiData: Q105009400