Morakotin D

Details

• Internal ID: e92f6022-9590-448d-a05e-e372c4123242
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,4,5,7-tetrahydroxy-1-(2,4,5-trihydroxy-7-methoxy-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
• InChI: InChI=1S/C29H16O12/c1-41-9-4-11-19(13(32)5-9)29(40)23-17(36)7-15(34)21(25(23)27(11)38)20-14(33)6-16(35)22-24(20)26(37)10-2-8(30)3-12(31)18(10)28(22)39/h2-7,30-36H,1H3
• InChI Key: YPXVCTFUBLPLTC-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-4,4'-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	-	0.8539	85.39%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8604	86.04%
OATP2B1 inhibitior	-	0.5588	55.88%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5995	59.95%
P-glycoprotein inhibitior	-	0.4918	49.18%
P-glycoprotein substrate	-	0.9545	95.45%
CYP3A4 substrate	-	0.5405	54.05%
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	-	0.7406	74.06%
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	-	0.6996	69.96%
Skin irritation	-	0.5587	55.87%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7328	73.28%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6353	63.53%
skin sensitisation	-	0.9463	94.63%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.7739	77.39%
Acute Oral Toxicity (c)	III	0.4725	47.25%
Estrogen receptor binding	+	0.8098	80.98%
Androgen receptor binding	+	0.6246	62.46%
Thyroid receptor binding	-	0.6056	60.56%
Glucocorticoid receptor binding	+	0.6050	60.50%
Aromatase binding	-	0.6624	66.24%
PPAR gamma	+	0.6374	63.74%
Honey bee toxicity	-	0.8760	87.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
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	96.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.66%	99.15%
CHEMBL4208	P20618	Proteasome component C5	93.11%	90.00%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.92%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.36%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.44%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.51%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.79%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135564145
• LOTUS: LTS0251523
• wikiData: Q104201960