(5,8-Dihydroxy-4,9-dioxobenzo[f][2]benzofuran-3-yl)methyl acetate

Details

• Internal ID: cfbe550a-8e39-4633-94da-e4fd18e99e8a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5,8-dihydroxy-4,9-dioxobenzo[f][2]benzofuran-3-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=C2C(=CO1)C(=O)C3=C(C=CC(=C3C2=O)O)O
• SMILES (Isomeric): CC(=O)OCC1=C2C(=CO1)C(=O)C3=C(C=CC(=C3C2=O)O)O
• InChI: InChI=1S/C15H10O7/c1-6(16)21-5-10-11-7(4-22-10)14(19)12-8(17)2-3-9(18)13(12)15(11)20/h2-4,17-18H,5H2,1H3
• InChI Key: RKIYQYGTCGESFC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₇
• Molecular Weight: 302.23 g/mol
• Exact Mass: 302.04265265 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.86%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.11%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.86%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.75%	94.45%

Plants that contains it

• Bulbine capitata

Cross-Links

• PubChem: 136658961
• LOTUS: LTS0049053
• wikiData: Q105238446