Naphtho[2,3-b]furan-4,9-dione

Details

• Internal ID: 4e9559f3-5551-4e88-90c1-64b7fd062eae
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: benzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C3=C(C2=O)OC=C3
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C3=C(C2=O)OC=C3
• InChI: InChI=1S/C12H6O3/c13-10-7-3-1-2-4-8(7)11(14)12-9(10)5-6-15-12/h1-6H
• InChI Key: QMKMOPXRLXYBLI-UHFFFAOYSA-N
• Popularity: 29 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: 2.30

Synonyms

• 5656-82-6
• benzo[f][1]benzofuran-4,9-dione
• Naphtho(2,3-b)furan-4,9-dione
• Npf-4,9-dione
• Avicequinone-B
• SCHEMBL28782
• CHEMBL62539
• DTXSID00205114
• Furan, 2,3-(1,2-phenylenedicarbonyl)-
• 4H,9H-NAPHTHO[2,3-B]FURAN-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
CHEMBL1951	P21397	Monoamine oxidase A	98.25%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.24%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.47%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.72%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.29%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.88%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.60%	82.69%

Plants that contains it

• Avicennia alba

Cross-Links

• PubChem: 79740
• LOTUS: LTS0119867
• wikiData: Q83078599