[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 2f73471c-6514-4f5c-8745-8f35be296641
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)(C)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H78O19/c1-22-30(53)32(55)35(58)40(63-22)66-38-25(18-49)64-39(37(60)34(38)57)62-19-26-31(54)33(56)36(59)41(65-26)67-42(61)48-15-13-43(2,20-50)17-24(48)23-7-8-28-44(3)11-10-29(52)45(4,21-51)27(44)9-12-47(28,6)46(23,5)14-16-48/h7,22,24-41,49-60H,8-21H2,1-6H3/t22-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,43+,44-,45-,46+,47+,48-/m0/s1
• InChI Key: RQRYZGLUHFCIEV-YUZTZWDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -0.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.54%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.42%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.59%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.00%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.56%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.13%	96.61%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.62%	96.90%

Plants that contains it

• Eleutherococcus nodiflorus
• Eleutherococcus spinosus

Cross-Links

• PubChem: 162890945
• LOTUS: LTS0155508
• wikiData: Q105243540