Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside]

Details

• Internal ID: f441242b-d420-4c4b-a5f9-57c8460762cb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3
• InChI Key: HHWRCNJOZBSQCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₇
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.47695082 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.46%	97.09%
CHEMBL233	P35372	Mu opioid receptor	95.88%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	94.70%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.21%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	93.05%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.06%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.02%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.60%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.98%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	89.80%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.41%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.80%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.79%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.56%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.30%	92.94%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.11%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.77%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.76%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.02%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.44%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.20%	96.95%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.73%	80.33%
CHEMBL5957	P21589	5'-nucleotidase	82.56%	97.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.40%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.07%	86.92%
CHEMBL204	P00734	Thrombin	82.06%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.24%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.23%	92.32%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.20%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.09%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.94%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.54%	95.83%
CHEMBL1914	P06276	Butyrylcholinesterase	80.03%	95.00%

Plants that contains it

• Asparagus africanus

Cross-Links

• PubChem: 73802022
• LOTUS: LTS0077896
• wikiData: Q105028639