(4,6,7-Triacetyloxy-9-oxoxanthen-3-yl) acetate

Details

• Internal ID: e1e87d7e-7d13-47a7-a986-238652e38b5e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (4,6,7-triacetyloxy-9-oxoxanthen-3-yl) acetate
• InChI: InChI=1S/C21H16O10/c1-9(22)27-15-6-5-13-19(26)14-7-17(28-10(2)23)18(29-11(3)24)8-16(14)31-20(13)21(15)30-12(4)25/h5-8H,1-4H3
• InChI Key: SABQRJRRONNVJZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₆O₁₀
• Molecular Weight: 428.30 g/mol
• Exact Mass: 428.07434670 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.00

Synonyms

• SCHEMBL7338417

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	96.54%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.50%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.35%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.80%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.65%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.98%	98.75%

Plants that contains it

• Tripterospermum lanceolatum

Cross-Links

• PubChem: 10365247
• LOTUS: LTS0200310
• wikiData: Q105248747