Naphtho[1,2-b]furan-4,5-dione

Details

• Internal ID: 4b2c3a32-b53f-421f-90f5-420906182c14
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: benzo[g][1]benzofuran-4,5-dione
• SMILES (Canonical): C1=CC=C2C(=C1)C3=C(C=CO3)C(=O)C2=O
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=C(C=CO3)C(=O)C2=O
• InChI: InChI=1S/C12H6O3/c13-10-7-3-1-2-4-8(7)12-9(11(10)14)5-6-15-12/h1-6H
• InChI Key: HAUHEECDQLXVSA-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₆O₃
• Molecular Weight: 198.17 g/mol
• Exact Mass: 198.031694049 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 1.70

Synonyms

• CHEMBL38066
• benzo[g][1]benzofuran-4,5-dione
• SCHEMBL3273316
• HAUHEECDQLXVSA-UHFFFAOYSA-N
• BDBM50099711

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
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.94%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.75%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.50%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.76%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.66%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.50%	89.00%

Plants that contains it

• Avicennia marina

Cross-Links

• PubChem: 598522
• LOTUS: LTS0162177
• wikiData: Q105025080