1-Isobenzofuranacetic acid, 1,3-dihydro-4-hydroxy-3-oxo-, (+-)-

Details

• Internal ID: eb71d803-0429-46a6-affb-3f0b0b1e194c
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 2-(4-hydroxy-3-oxo-1H-2-benzofuran-1-yl)acetic acid
• SMILES (Canonical): C1=CC2=C(C(=C1)O)C(=O)OC2CC(=O)O
• SMILES (Isomeric): C1=CC2=C(C(=C1)O)C(=O)OC2CC(=O)O
• InChI: InChI=1S/C10H8O5/c11-6-3-1-2-5-7(4-8(12)13)15-10(14)9(5)6/h1-3,7,11H,4H2,(H,12,13)
• InChI Key: JUVHLXCMFDJFQF-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₅
• Molecular Weight: 208.17 g/mol
• Exact Mass: 208.03717335 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.10

Synonyms

• 1-Isobenzofuranacetic acid, 1,3-dihydro-4-hydroxy-3-oxo-, (+-)-
• isoochracinic acid
• 66964-78-1
• CHEMBL451875
• DTXSID50985378
• (4-Hydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
• 2-(4-Hydroxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)acetic acid

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	97.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.84%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6455371
• LOTUS: LTS0101855
• wikiData: Q82972892