Paramagnetoquinone A

Details

• Internal ID: 3f5e26b1-1a54-4913-ba68-912075e74113
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 21-hydroxy-9-methoxy-17-(methylamino)-6-oxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,17,20-heptaene-2,7,12,16,19-pentone
• InChI: InChI=1S/C22H13NO8/c1-23-11-5-12(24)15-7(19(11)26)3-8-17(21(15)28)20(27)14-9(18(8)25)4-13(30-2)16-10(14)6-31-22(16)29/h3-5,23,28H,6H2,1-2H3
• InChI Key: KXXPVAWMGYJIRL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₃NO₈
• Molecular Weight: 419.30 g/mol
• Exact Mass: 419.06411637 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL4249775

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	-	0.6309	63.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6990	69.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5532	55.32%
P-glycoprotein inhibitior	-	0.6207	62.07%
P-glycoprotein substrate	-	0.5100	51.00%
CYP3A4 substrate	+	0.5845	58.45%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8089	80.89%
CYP3A4 inhibition	-	0.6851	68.51%
CYP2C9 inhibition	+	0.7145	71.45%
CYP2C19 inhibition	-	0.5256	52.56%
CYP2D6 inhibition	-	0.7980	79.80%
CYP1A2 inhibition	+	0.7497	74.97%
CYP2C8 inhibition	-	0.5749	57.49%
CYP inhibitory promiscuity	+	0.5593	55.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.5628	56.28%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8462	84.62%
Skin irritation	-	0.8790	87.90%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	+	0.6936	69.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7942	79.42%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5494	54.94%
Acute Oral Toxicity (c)	III	0.6538	65.38%
Estrogen receptor binding	+	0.7564	75.64%
Androgen receptor binding	+	0.5503	55.03%
Thyroid receptor binding	-	0.5559	55.59%
Glucocorticoid receptor binding	+	0.6781	67.81%
Aromatase binding	-	0.5508	55.08%
PPAR gamma	+	0.6412	64.12%
Honey bee toxicity	-	0.7255	72.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.9624	96.24%

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	99.59%	91.11%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	98.46%	98.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.04%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.67%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.72%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.63%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.62%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576259
• LOTUS: LTS0269025
• wikiData: Q104170693