Muroxanthenone C

Details

• Internal ID: dba84385-468b-4cbf-9f98-7c6d018b35df
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 2-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C18H16O7/c1-23-12-7-9(5-6-19)8-13-15(12)17(21)16-11(25-13)4-3-10(20)14(16)18(22)24-2/h3-4,7-8,19-20H,5-6H2,1-2H3
• InChI Key: LKBDKTSPRLVKDS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9172	91.72%
Caco-2	-	0.5149	51.49%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8223	82.23%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7227	72.27%
P-glycoprotein inhibitior	-	0.5916	59.16%
P-glycoprotein substrate	-	0.6142	61.42%
CYP3A4 substrate	+	0.5789	57.89%
CYP2C9 substrate	-	0.5587	55.87%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	-	0.7216	72.16%
CYP2C9 inhibition	-	0.7083	70.83%
CYP2C19 inhibition	-	0.7760	77.60%
CYP2D6 inhibition	-	0.8396	83.96%
CYP1A2 inhibition	+	0.5126	51.26%
CYP2C8 inhibition	+	0.7820	78.20%
CYP inhibitory promiscuity	-	0.7808	78.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7689	76.89%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.6574	65.74%
Skin irritation	-	0.8603	86.03%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5358	53.58%
Micronuclear	-	0.5467	54.67%
Hepatotoxicity	-	0.6021	60.21%
skin sensitisation	-	0.9270	92.70%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6625	66.25%
Acute Oral Toxicity (c)	III	0.6697	66.97%
Estrogen receptor binding	+	0.8869	88.69%
Androgen receptor binding	+	0.7764	77.64%
Thyroid receptor binding	-	0.6786	67.86%
Glucocorticoid receptor binding	+	0.8226	82.26%
Aromatase binding	+	0.7596	75.96%
PPAR gamma	+	0.8290	82.90%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.6720	67.20%

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	98.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.17%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.37%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.73%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.65%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.12%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.54%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.29%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.57%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584342
• LOTUS: LTS0097791
• wikiData: Q77310538