Muroxanthenone A

Details

• Internal ID: 41042d6e-8477-4110-ad28-5dc0832a52b4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C17H14O7/c1-22-11-5-8(7-18)6-12-14(11)16(20)15-10(24-12)4-3-9(19)13(15)17(21)23-2/h3-6,18-19H,7H2,1-2H3
• InChI Key: HPIAUNTWHZWWSS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9169	91.69%
Caco-2	-	0.5582	55.82%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7929	79.29%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.8934	89.34%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7413	74.13%
P-glycoprotein inhibitior	-	0.6012	60.12%
P-glycoprotein substrate	-	0.7332	73.32%
CYP3A4 substrate	+	0.5517	55.17%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.8439	84.39%
CYP2C9 inhibition	+	0.6266	62.66%
CYP2C19 inhibition	-	0.6313	63.13%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	-	0.5650	56.50%
CYP2C8 inhibition	+	0.6962	69.62%
CYP inhibitory promiscuity	-	0.5461	54.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.7496	74.96%
Eye corrosion	-	0.9762	97.62%
Eye irritation	+	0.6919	69.19%
Skin irritation	-	0.8287	82.87%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5854	58.54%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	-	0.6271	62.71%
skin sensitisation	-	0.9347	93.47%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7162	71.62%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	+	0.8770	87.70%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	-	0.6193	61.93%
Glucocorticoid receptor binding	+	0.8703	87.03%
Aromatase binding	+	0.7241	72.41%
PPAR gamma	+	0.7451	74.51%
Honey bee toxicity	-	0.9165	91.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9120	91.20%

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	98.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.06%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.08%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.93%	85.14%
CHEMBL2535	P11166	Glucose transporter	87.68%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	83.59%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.12%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587204
• LOTUS: LTS0195031
• wikiData: Q77560355