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

Details

• Internal ID: 02c5cf01-f90c-4b36-b17e-018b16030ed3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,6'S,7S,8R,9S,12S,13R,16S)-6'-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC(=O)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC
• 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(CC[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)COC(=O)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O[C@@H]1OC
• InChI: InChI=1S/C48H76O19/c1-20-10-15-48(67-42(20)58-7)21(2)32-29(66-48)17-28-26-9-8-24-16-25(11-13-46(24,5)27(26)12-14-47(28,32)6)61-45-41(65-43-37(55)35(53)33(51)22(3)60-43)39(57)40(30(18-49)62-45)64-44-38(56)36(54)34(52)31(63-44)19-59-23(4)50/h8,20-22,25-45,49,51-57H,9-19H2,1-7H3/t20-,21+,22+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+/m1/s1
• InChI Key: HOLQVKHMRPVKIZ-LFLZMPDASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₉
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.49808019 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: 0.90

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	99.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.35%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.96%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.62%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.58%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.22%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.02%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	91.68%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.35%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.24%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.94%	95.50%
CHEMBL5028	O14672	ADAM10	85.81%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.18%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.93%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.58%	96.90%
CHEMBL1871	P10275	Androgen Receptor	83.38%	96.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.03%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.53%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%

Plants that contains it

• Lilium speciosum

Cross-Links

• PubChem: 162992434
• LOTUS: LTS0123710
• wikiData: Q105031359