7,8,9-Trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-2-carboxylic acid

Details

• Internal ID: 661e3685-a8f5-41eb-84cd-00ceebb37cdc
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-2-carboxylic acid
• SMILES (Canonical): C1C(C(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)C(=O)O
• SMILES (Isomeric): C1C(C(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)C(=O)O
• InChI: InChI=1S/C13H8O8/c14-6-2-4-7(10(17)9(6)16)3-1-5(12(18)19)8(15)11(3)21-13(4)20/h2,5,14,16-17H,1H2,(H,18,19)
• InChI Key: APOYITXPNFORST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₈
• Molecular Weight: 292.20 g/mol
• Exact Mass: 292.02191721 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 0.70

Synonyms

• BDBM50487950

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	99.68%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.26%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.61%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	84.96%	95.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.78%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL3194	P02766	Transthyretin	81.12%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.83%	99.15%

Plants that contains it

• Phyllanthus niruri

Cross-Links

• PubChem: 76333823
• LOTUS: LTS0080368
• wikiData: Q104916460