2H,11H-[1,3]Dioxolo[4,5-A]xanthen-11-one

Details

• Internal ID: b114a40b-0bfa-494d-8d35-2e3a321d102c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: [1,3]dioxolo[4,5-a]xanthen-11-one
• InChI: InChI=1S/C14H8O4/c15-13-8-3-1-2-4-9(8)18-10-5-6-11-14(12(10)13)17-7-16-11/h1-6H,7H2
• InChI Key: FFZOJIXJAMHBEG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈O₄
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.04225873 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 27825-57-6
• DTXSID00782910
• 2H,11H-[1,3]DIOXOLO[4,5-A]XANTHEN-11-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.6274	62.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6890	68.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5284	52.84%
P-glycoprotein inhibitior	-	0.4644	46.44%
P-glycoprotein substrate	-	0.9480	94.80%
CYP3A4 substrate	-	0.5416	54.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	+	0.8108	81.08%
CYP2C9 inhibition	+	0.6232	62.32%
CYP2C19 inhibition	+	0.7383	73.83%
CYP2D6 inhibition	+	0.7389	73.89%
CYP1A2 inhibition	+	0.9053	90.53%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	+	0.7229	72.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4927	49.27%
Eye corrosion	-	0.9583	95.83%
Eye irritation	+	0.8690	86.90%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5939	59.39%
Micronuclear	+	0.7874	78.74%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6041	60.41%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5928	59.28%
Acute Oral Toxicity (c)	III	0.5130	51.30%
Estrogen receptor binding	+	0.8692	86.92%
Androgen receptor binding	+	0.8650	86.50%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	+	0.6904	69.04%
Aromatase binding	+	0.8787	87.87%
PPAR gamma	+	0.7464	74.64%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9164	91.64%

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	97.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.66%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.52%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.79%	94.80%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.87%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.40%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.02%	85.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.08%	92.62%
CHEMBL240	Q12809	HERG	82.81%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.97%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.70%	89.63%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.05%	82.67%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.03%	85.00%

Plants that contains it

• Kielmeyera excelsa

Cross-Links

• PubChem: 71359024
• LOTUS: LTS0191672
• wikiData: Q82747489