1-(4,6,8-Trichloro-9-hydroxy-1,3,7-trimethoxydibenzofuran-2-yl)butan-1-one

Details

• Internal ID: fb8fb5a9-2fd2-442a-92fd-f8239da41a3b
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans > Polychlorinated dibenzofurans
• IUPAC Name: 1-(4,6,8-trichloro-9-hydroxy-1,3,7-trimethoxydibenzofuran-2-yl)butan-1-one
• InChI: InChI=1S/C19H17Cl3O6/c1-5-6-7(23)8-15(25-2)10-9-14(24)11(20)19(27-4)13(22)17(9)28-18(10)12(21)16(8)26-3/h24H,5-6H2,1-4H3
• InChI Key: AOJFYMTVKJGXCA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇Cl₃O₆
• Molecular Weight: 447.70 g/mol
• Exact Mass: 446.009071 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 5.60

Synonyms

• SCHEMBL29395217

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	97.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.01%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.23%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.06%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.90%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.11%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71727894
• LOTUS: LTS0045190
• wikiData: Q103816293