(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-6-hydroxy-2-(hydroxymethyl)-4-[(1S,2R,3'S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 39ab5241-6de9-488f-bc6a-2572ebc0f7bd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-6-hydroxy-2-(hydroxymethyl)-4-[(1S,2R,3'S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(OC(C7OC8C(C(C(C(O8)C)O)O)O)O)CO)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H](O[C@H]([C@@H]7O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1)O
• InChI: InChI=1S/C45H73NO16/c1-18-13-29(48)45(46-16-18)19(2)30-27(62-45)15-26-24-8-7-22-14-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-38-37(60-41-35(53)33(51)31(49)20(3)56-41)28(17-47)59-40(55)39(38)61-42-36(54)34(52)32(50)21(4)57-42/h7,18-21,23-42,46-55H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+/m1/s1
• InChI Key: HXGPJVFMLZBAHJ-GDYFTDKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₆
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.49293524 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 0.10

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	99.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.18%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.27%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.89%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.74%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.66%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.26%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.83%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.79%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.74%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.41%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.12%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.57%	96.61%
CHEMBL1871	P10275	Androgen Receptor	82.17%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	81.96%	98.10%
CHEMBL233	P35372	Mu opioid receptor	81.21%	97.93%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.15%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.19%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.16%	97.33%

Plants that contains it

• Solanum donianum

Cross-Links

• PubChem: 162935695
• LOTUS: LTS0155766
• wikiData: Q105034993