Morakotin E

Details

• Internal ID: 7b64c3eb-3b7e-42d5-91fb-d70f51392aed
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,3,6,8-tetrahydroxy-2-(1,3,8-trihydroxy-6-methoxy-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
• InChI: InChI=1S/C29H16O12/c1-41-9-4-11-19(15(32)5-9)27(38)21-13(25(11)36)7-17(34)23(29(21)40)22-16(33)6-12-20(28(22)39)26(37)18-10(24(12)35)2-8(30)3-14(18)31/h2-7,30-34,39-40H,1H3
• InChI Key: QREJCUMXULFOIT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₁₆O₁₂
• Molecular Weight: 556.40 g/mol
• Exact Mass: 556.06417594 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

• 1,1',3,3',6',8,8'-heptahydroxy-6-methoxy-2,2'-bianthracene-9,9',10,10'-tetraone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8604	86.04%
OATP2B1 inhibitior	+	0.5762	57.62%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7592	75.92%
P-glycoprotein inhibitior	+	0.5776	57.76%
P-glycoprotein substrate	-	0.9543	95.43%
CYP3A4 substrate	-	0.5081	50.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7800	78.00%
CYP3A4 inhibition	-	0.6733	67.33%
CYP2C9 inhibition	+	0.8608	86.08%
CYP2C19 inhibition	+	0.6202	62.02%
CYP2D6 inhibition	-	0.7777	77.77%
CYP1A2 inhibition	+	0.8782	87.82%
CYP2C8 inhibition	-	0.6972	69.72%
CYP inhibitory promiscuity	+	0.6005	60.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8296	82.96%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7470	74.70%
Skin irritation	-	0.5587	55.87%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7521	75.21%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.9463	94.63%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6502	65.02%
Acute Oral Toxicity (c)	III	0.4725	47.25%
Estrogen receptor binding	+	0.7414	74.14%
Androgen receptor binding	+	0.6380	63.80%
Thyroid receptor binding	-	0.5372	53.72%
Glucocorticoid receptor binding	+	0.5672	56.72%
Aromatase binding	-	0.6300	63.00%
PPAR gamma	+	0.5792	57.92%
Honey bee toxicity	-	0.8930	89.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9790	97.90%

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	97.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.98%	99.15%
CHEMBL4208	P20618	Proteasome component C5	93.50%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.75%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.57%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.51%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.33%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.85%	92.68%
CHEMBL2535	P11166	Glucose transporter	85.01%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.16%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135564144
• LOTUS: LTS0054619
• wikiData: Q104196121