2-[5-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d85c1bcf-c086-44b1-883a-7f79d274abb6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C50H81NO19/c1-20-9-14-50(51-17-20)21(2)32-30(70-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)65-47-43(69-45-39(60)36(57)33(54)22(3)63-45)40(61)41(31(18-52)66-47)67-46-42(37(58)34(55)23(4)64-46)68-44-38(59)35(56)29(53)19-62-44/h7,20-23,25-47,51-61H,8-19H2,1-6H3
• InChI Key: RMXBEFPNQXHZDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₁NO₁₉
• Molecular Weight: 1000.20 g/mol
• Exact Mass: 999.54027935 g/mol
• Topological Polar Surface Area (TPSA): 297.00 Ų
• XlogP: -0.50

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	92.23%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.58%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.93%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.74%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.48%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.31%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.65%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.15%	92.88%
CHEMBL2581	P07339	Cathepsin D	85.83%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.81%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.58%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.64%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.06%	97.50%
CHEMBL233	P35372	Mu opioid receptor	81.90%	97.93%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.22%	96.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.92%	91.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.79%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.01%	95.83%

Plants that contains it

• Solanum aculeastrum
• Solanum sycophanta

Cross-Links

• PubChem: 73156557
• LOTUS: LTS0184709
• wikiData: Q105241116