Penixanthone C

Details

• Internal ID: dc39e194-ea2c-463c-b8df-04ea92078730
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: ethyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7,12-tetraene-16-carboxylate
• InChI: InChI=1S/C20H20O7/c1-4-26-17(24)11-9-19-14(22)8-10(2)20(11,25)18(19,3)27-13-7-5-6-12(21)15(13)16(19)23/h5-8,11,21,25H,4,9H2,1-3H3
• InChI Key: FSQFJUBWBMNWOS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	-	0.5568	55.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.8155	81.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8614	86.14%
BSEP inhibitior	+	0.6011	60.11%
P-glycoprotein inhibitior	-	0.6916	69.16%
P-glycoprotein substrate	-	0.6885	68.85%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.8688	86.88%
CYP2C9 inhibition	+	0.6265	62.65%
CYP2C19 inhibition	+	0.6459	64.59%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	+	0.7279	72.79%
CYP2C8 inhibition	+	0.5220	52.20%
CYP inhibitory promiscuity	+	0.6038	60.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9224	92.24%
Skin irritation	-	0.6889	68.89%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6344	63.44%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.6005	60.05%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7119	71.19%
Acute Oral Toxicity (c)	I	0.3716	37.16%
Estrogen receptor binding	+	0.6784	67.84%
Androgen receptor binding	+	0.7740	77.40%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	+	0.6929	69.29%
Aromatase binding	+	0.5929	59.29%
PPAR gamma	+	0.6823	68.23%
Honey bee toxicity	-	0.8779	87.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9972	99.72%

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	97.27%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.84%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.58%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.22%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.44%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.61%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.60%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682710
• LOTUS: LTS0259980
• wikiData: Q105105539