(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18R)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 280dbfcd-66ae-4918-855d-c88034641d82
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18R)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1
• InChI Key: RKZUGPISZBGVAW-ATTZIMLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 2.00

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	97.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL233	P35372	Mu opioid receptor	94.33%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	94.11%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.77%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.88%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.44%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.40%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.93%	97.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.75%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	88.66%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.34%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.02%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	87.25%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.83%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.27%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.95%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.70%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.44%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	83.91%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.22%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.60%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.26%	95.58%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.24%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.95%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.42%	93.10%

Plants that contains it

• Yucca gloriosa

Cross-Links

• PubChem: 162991052
• LOTUS: LTS0178122
• wikiData: Q105239676