Isofuranonaphthoquinone A

Details

• Internal ID: bffdbb0f-9f75-4f54-9b88-fded381d6b09
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
• InChI: InChI=1S/C13H8O6/c1-4-8-6(3-19-4)10(15)5-2-7(14)11(16)13(18)9(5)12(8)17/h2-3,14,16,18H,1H3
• InChI Key: NHQJJIBBRBKQQZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₆
• Molecular Weight: 260.20 g/mol
• Exact Mass: 260.03208797 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.80

Synonyms

• 5,6,7-trihydroxy-3-methylbenzo(f)(2)benzofuran-4,9-dione
• 5,6,7-trihydroxy-3-methylbenzo[f][2]benzofuran-4,9-dione
• RefChem:149353
• CHEBI:225898
• NCGC00488631-01
• 5,6,7-trihydroxy-3-methylbenzo[][2]benzouran-4,9-dione

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	97.70%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.59%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.34%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.07%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.24%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.31%	96.38%
CHEMBL3194	P02766	Transthyretin	81.97%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.60%	99.15%
CHEMBL4208	P20618	Proteasome component C5	81.29%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137276862
• LOTUS: LTS0130096
• wikiData: Q104172517