(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3a24128a-2f48-45fe-89dd-b18fb203faf4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)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(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C43H68O16/c1-18-8-11-43(54-15-18)19(2)30-28(59-43)14-25-23-7-6-21-12-22(44)13-29(42(21,5)24(23)9-10-41(25,30)4)56-40-37(58-39-35(51)33(49)31(47)20(3)55-39)36(27(46)17-53-40)57-38-34(50)32(48)26(45)16-52-38/h6,18-20,22-40,44-51H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,38+,39+,40+,41+,42+,43-/m1/s1
• InChI Key: KQUKDOSYQGPURW-VQCUNOQJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₈O₁₆
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.45073608 g/mol
• Topological Polar Surface Area (TPSA): 236.00 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	98.44%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.93%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.35%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.38%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.69%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.90%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.54%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.54%	90.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.65%	94.50%
CHEMBL1914	P06276	Butyrylcholinesterase	86.46%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.04%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	82.80%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.54%	97.53%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.14%	97.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.90%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.84%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.40%	89.05%
CHEMBL3401	O75469	Pregnane X receptor	81.37%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.71%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.46%	94.45%

Plants that contains it

• Ophiopogon japonicus
• Ornithogalum thyrsoides

Cross-Links

• PubChem: 11158720
• LOTUS: LTS0074063
• wikiData: Q105144821