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

Details

• Internal ID: 2026ff04-2794-4367-b755-bdca601504a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C55H90O23/c1-23-33(60)38(65)42(69)46(73-23)77-45-27(59)18-51(4)31(52(45,5)22-58)10-11-54(7)32(51)9-8-25-26-17-50(2,3)12-14-55(26,15-13-53(25,54)6)49(71)78-48-44(76-47-43(70)40(67)36(63)29(20-57)74-47)41(68)37(64)30(75-48)21-72-28-16-24(19-56)34(61)39(66)35(28)62/h8,23-24,26-48,56-70H,9-22H2,1-7H3/t23-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,51-,52-,53+,54+,55-/m0/s1
• InChI Key: DJLHRWXDZXTAPB-MVVVXMKSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₃
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.58728911 g/mol
• Topological Polar Surface Area (TPSA): 385.00 Ų
• XlogP: -0.70

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	99.62%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.69%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.97%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.40%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.85%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.74%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.32%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.86%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.19%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	88.14%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.33%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.21%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.23%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.20%	91.07%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.65%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 163193057
• LOTUS: LTS0091549
• wikiData: Q104982379