(1,8-Diacetyloxy-6-methoxy-9-oxoxanthen-2-yl) acetate

Details

• Internal ID: d4290138-d17a-4ebd-a211-b72796c92d8c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (1,8-diacetyloxy-6-methoxy-9-oxoxanthen-2-yl) acetate
• InChI: InChI=1S/C20H16O9/c1-9(21)26-14-6-5-13-18(20(14)28-11(3)23)19(24)17-15(27-10(2)22)7-12(25-4)8-16(17)29-13/h5-8H,1-4H3
• InChI Key: DAGUCLNZABTZIA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₉
• Molecular Weight: 400.30 g/mol
• Exact Mass: 400.07943208 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 9
• 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	+	0.9671	96.71%
Caco-2	+	0.6778	67.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5651	56.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9870	98.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6314	63.14%
P-glycoprotein inhibitior	+	0.8009	80.09%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	-	0.5089	50.89%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.8341	83.41%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9279	92.79%
CYP2D6 inhibition	-	0.9691	96.91%
CYP1A2 inhibition	+	0.9661	96.61%
CYP2C8 inhibition	-	0.6716	67.16%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.6614	66.14%
Skin irritation	-	0.7938	79.38%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6502	65.02%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9384	93.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6614	66.14%
Acute Oral Toxicity (c)	II	0.7075	70.75%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	+	0.8548	85.48%
Thyroid receptor binding	-	0.5185	51.85%
Glucocorticoid receptor binding	+	0.8549	85.49%
Aromatase binding	+	0.5688	56.88%
PPAR gamma	+	0.6589	65.89%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6249	62.49%
Fish aquatic toxicity	+	0.9588	95.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.38%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.74%	85.14%
CHEMBL2535	P11166	Glucose transporter	86.60%	98.75%
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.05%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.76%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.49%	91.19%

Plants that contains it

• Gentiana acaulis

Cross-Links

• PubChem: 162973838
• LOTUS: LTS0201961
• wikiData: Q104973534