Conioxanthone A

Details

• Internal ID: 0a524b7b-99b8-43f1-bdcd-4d3aa4a9ac65
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 3,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
• SMILES (Canonical): COC(=O)C1=C2C(=CC(=C1)O)OC3=CC(=CC(=C3C2=O)O)CO
• SMILES (Isomeric): COC(=O)C1=C2C(=CC(=C1)O)OC3=CC(=CC(=C3C2=O)O)CO
• InChI: InChI=1S/C16H12O7/c1-22-16(21)9-4-8(18)5-12-13(9)15(20)14-10(19)2-7(6-17)3-11(14)23-12/h2-5,17-19H,6H2,1H3
• InChI Key: WFTDDFMBSKTHNX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• Methyl 3,8-dihydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-1-carboxylate
• 1227262-17-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8684	86.84%
Caco-2	-	0.6720	67.20%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7495	74.95%
OATP2B1 inhibitior	-	0.5619	56.19%
OATP1B1 inhibitior	+	0.7777	77.77%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6788	67.88%
P-glycoprotein inhibitior	-	0.8292	82.92%
P-glycoprotein substrate	-	0.7213	72.13%
CYP3A4 substrate	+	0.5374	53.74%
CYP2C9 substrate	-	0.5744	57.44%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.7650	76.50%
CYP2C9 inhibition	+	0.6118	61.18%
CYP2C19 inhibition	-	0.6853	68.53%
CYP2D6 inhibition	-	0.8660	86.60%
CYP1A2 inhibition	-	0.6013	60.13%
CYP2C8 inhibition	+	0.5652	56.52%
CYP inhibitory promiscuity	-	0.5691	56.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.6120	61.20%
Eye corrosion	-	0.9608	96.08%
Eye irritation	+	0.7985	79.85%
Skin irritation	-	0.8042	80.42%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7044	70.44%
Micronuclear	+	0.6774	67.74%
Hepatotoxicity	-	0.5443	54.43%
skin sensitisation	-	0.9560	95.60%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4851	48.51%
Acute Oral Toxicity (c)	III	0.6674	66.74%
Estrogen receptor binding	+	0.8315	83.15%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	-	0.7012	70.12%
Glucocorticoid receptor binding	+	0.9279	92.79%
Aromatase binding	+	0.6977	69.77%
PPAR gamma	+	0.6800	68.00%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.7934	79.34%

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	97.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.37%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.88%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.05%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.31%	94.42%
CHEMBL4208	P20618	Proteasome component C5	85.85%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.21%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%
CHEMBL3194	P02766	Transthyretin	80.37%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46832825
• LOTUS: LTS0255511
• wikiData: Q77569162