[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 95a8e462-f4f3-4210-818e-99f756f5b3ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aS,14bS)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)C=O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)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@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@]7(CC[C@@H]([C@]8(C)C=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C54H86O23/c1-23-32(58)35(61)39(65)45(71-23)76-43-27(20-56)73-44(42(68)38(43)64)70-21-28-34(60)37(63)41(67)47(74-28)77-48(69)54-16-14-49(2,3)18-25(54)24-8-9-30-50(4)12-11-31(75-46-40(66)36(62)33(59)26(19-55)72-46)51(5,22-57)29(50)10-13-53(30,7)52(24,6)15-17-54/h8,22-23,25-47,55-56,58-68H,9-21H2,1-7H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,50+,51+,52+,53+,54-/m0/s1
• InChI Key: HXHJMYSANBPLAU-HCVZNIHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₃
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.55598899 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.01%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.89%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.66%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	85.06%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.32%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.32%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.25%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.97%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.88%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.00%	95.89%

Plants that contains it

• Eleutherococcus japonicus

Cross-Links

• PubChem: 163013232
• LOTUS: LTS0086026
• wikiData: Q105035005