1,6-Dihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-[5-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

Details

• Internal ID: e0868fa3-58d5-4baf-9b4f-3df7ca8853eb
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,6-dihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-[5-[5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
• InChI: InChI=1S/C55H74O20/c1-23-17-30-19-34(58)49-50(47(30)33(57)18-23)53(62)31-9-8-10-38(48(31)54(49)63)72-44-20-35(59)55(29(7)69-44)75-46-22-40(52(61)28(6)68-46)74-43-16-12-36(25(3)66-43)70-42-15-13-37(26(4)65-42)71-45-21-39(51(60)27(5)67-45)73-41-14-11-32(56)24(2)64-41/h8-10,17-18,24-29,32,34-37,39-46,51-52,55-61H,11-16,19-22H2,1-7H3
• InChI Key: AFDSDRVMDUIHOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄O₂₀
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.47734475 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9505	95.05%
Caco-2	-	0.8638	86.38%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7705	77.05%
OATP2B1 inhibitior	-	0.7340	73.40%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.8094	80.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	+	0.9264	92.64%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.6833	68.33%
CYP3A4 substrate	+	0.7128	71.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.9068	90.68%
CYP2C9 inhibition	-	0.7918	79.18%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	+	0.5616	56.16%
CYP2C8 inhibition	+	0.6392	63.92%
CYP inhibitory promiscuity	-	0.8930	89.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5748	57.48%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.6955	69.55%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7060	70.60%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5800	58.00%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5297	52.97%
Acute Oral Toxicity (c)	I	0.3282	32.82%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	+	0.5672	56.72%
Glucocorticoid receptor binding	+	0.7941	79.41%
Aromatase binding	+	0.6644	66.44%
PPAR gamma	+	0.8134	81.34%
Honey bee toxicity	-	0.7070	70.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	98.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.28%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.83%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.13%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.02%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.66%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.90%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.73%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.63%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.22%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.15%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL4302	P08183	P-glycoprotein 1	89.59%	92.98%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.48%	93.03%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.13%	96.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.95%	83.00%
CHEMBL2535	P11166	Glucose transporter	86.13%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.84%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.74%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.96%	94.03%
CHEMBL226	P30542	Adenosine A1 receptor	82.28%	95.93%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.18%	96.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.99%	97.33%
CHEMBL4208	P20618	Proteasome component C5	81.78%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.42%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.91%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.91%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	80.81%	91.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.80%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75600527
• LOTUS: LTS0242311
• wikiData: Q77377773