(2S)-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione

Details

• Internal ID: 8ad18358-7105-42eb-bbbe-faf8740d1bfa
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (2S)-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
• InChI: InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3/t8-/m0/s1
• InChI Key: XWPLFOWMVZGBOX-QMMMGPOBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.00

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.78%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.27%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.81%	82.69%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.56%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.31%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	80.83%	94.75%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.82%	95.48%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.66%	94.80%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.45%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.27%	91.11%

Plants that contains it

• Streptocarpus dunnii

Cross-Links

• PubChem: 92151541
• LOTUS: LTS0135227
• wikiData: Q105343691