(4,6,8-Triacetyloxy-9-oxoxanthen-3-yl) acetate

Details

• Internal ID: f21a7aca-e6aa-4d32-93c5-1c60238721d1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (4,6,8-triacetyloxy-9-oxoxanthen-3-yl) acetate
• InChI: InChI=1S/C21H16O10/c1-9(22)27-13-7-16(29-11(3)24)18-17(8-13)31-20-14(19(18)26)5-6-15(28-10(2)23)21(20)30-12(4)25/h5-8H,1-4H3
• InChI Key: MQYHSMXEWFHCOO-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
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	-	0.5700	57.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5796	57.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9558	95.58%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8166	81.66%
P-glycoprotein inhibitior	+	0.8648	86.48%
P-glycoprotein substrate	-	0.8227	82.27%
CYP3A4 substrate	+	0.5323	53.23%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8731	87.31%
CYP2C9 inhibition	-	0.9475	94.75%
CYP2C19 inhibition	-	0.9177	91.77%
CYP2D6 inhibition	-	0.9817	98.17%
CYP1A2 inhibition	+	0.9609	96.09%
CYP2C8 inhibition	-	0.6525	65.25%
CYP inhibitory promiscuity	-	0.6383	63.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6036	60.36%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.6366	63.66%
Skin irritation	-	0.7708	77.08%
Skin corrosion	-	0.9799	97.99%
Ames mutagenesis	+	0.5836	58.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7336	73.36%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4697	46.97%
Acute Oral Toxicity (c)	II	0.4736	47.36%
Estrogen receptor binding	+	0.8409	84.09%
Androgen receptor binding	+	0.8308	83.08%
Thyroid receptor binding	-	0.5453	54.53%
Glucocorticoid receptor binding	+	0.7583	75.83%
Aromatase binding	-	0.5250	52.50%
PPAR gamma	+	0.7190	71.90%
Honey bee toxicity	-	0.7717	77.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9801	98.01%

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	96.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.32%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.20%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.31%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL2535	P11166	Glucose transporter	84.82%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.71%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.15%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.64%	94.80%

Plants that contains it

• Tripterospermum lanceolatum

Cross-Links

• PubChem: 44584695
• LOTUS: LTS0268332
• wikiData: Q105170336