(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e620c929-2747-405d-84d0-206499b4f8f5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)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[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h5,19-20,22-47,51-63H,6-18H2,1-4H3/t19-,20-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1
• InChI Key: XVPVVWNZAJAPLF-PQUXWVCXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -2.20

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	98.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.27%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.70%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.56%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.18%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.07%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	90.00%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.97%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.06%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.28%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	86.65%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.20%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.80%	89.05%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.52%	94.08%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.25%	97.28%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.07%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.86%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.13%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.99%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	82.24%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.36%	100.00%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 102586054
• LOTUS: LTS0185257
• wikiData: Q105343070