[6-[4-Methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate

Details

• Internal ID: 20c44f18-0892-4087-a8c7-b5ad7744b51b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-14-oxo-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-15-yl] acetate
• InChI: InChI=1S/C57H92O23/c1-25-33-18-38(72-30(6)59)53(63)56(33,8)41-23-40-55(7)15-14-32(17-31(55)13-16-57(40,79-25)80-41)73-42-19-34(64-9)49(26(2)68-42)75-43-20-35(65-10)50(27(3)69-43)76-44-21-36(66-11)51(28(4)70-44)77-45-22-37(67-12)52(29(5)71-45)78-54-48(62)47(61)46(60)39(24-58)74-54/h25-29,31-52,54,58,60-62H,13-24H2,1-12H3
• InChI Key: ZBNNNDUPLGSEIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₃
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.60293918 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 23
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4636	46.36%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7551	75.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8330	83.30%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9598	95.98%
P-glycoprotein inhibitior	+	0.7497	74.97%
P-glycoprotein substrate	+	0.6134	61.34%
CYP3A4 substrate	+	0.7482	74.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8791	87.91%
CYP3A4 inhibition	-	0.9232	92.32%
CYP2C9 inhibition	-	0.8669	86.69%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	+	0.5062	50.62%
CYP inhibitory promiscuity	-	0.9607	96.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.6811	68.11%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.7389	73.89%
Human Ether-a-go-go-Related Gene inhibition	+	0.7603	76.03%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7101	71.01%
skin sensitisation	-	0.9382	93.82%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7177	71.77%
Acute Oral Toxicity (c)	I	0.5172	51.72%
Estrogen receptor binding	+	0.8432	84.32%
Androgen receptor binding	+	0.7444	74.44%
Thyroid receptor binding	+	0.5630	56.30%
Glucocorticoid receptor binding	+	0.8022	80.22%
Aromatase binding	+	0.7006	70.06%
PPAR gamma	+	0.8274	82.74%
Honey bee toxicity	-	0.6146	61.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8796	87.96%

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	97.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.61%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.46%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.53%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	87.79%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.06%	94.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.47%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.02%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	84.84%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.46%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.94%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.67%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.30%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.02%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.54%	94.08%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.35%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL237	P41145	Kappa opioid receptor	80.49%	98.10%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.38%	91.07%
CHEMBL5028	O14672	ADAM10	80.31%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.04%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.04%	97.05%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 162900767
• LOTUS: LTS0257430
• wikiData: Q105370735