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

Details

• Internal ID: 2941d7f6-59a8-4b78-a49d-93db3afb8475
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C59H96O28/c1-23-44(83-48-41(74)33(66)27(65)21-78-48)40(73)43(76)49(79-23)84-46-39(72)36(69)30(20-62)82-52(46)87-53(77)59-14-12-54(2,3)16-25(59)24-8-9-32-55(4)17-26(64)47(56(5,22-63)31(55)10-11-58(32,7)57(24,6)13-15-59)86-51-45(38(71)35(68)29(19-61)81-51)85-50-42(75)37(70)34(67)28(18-60)80-50/h8,23,25-52,60-76H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
• InChI Key: ZQAYZBBDRZVNPJ-JLDFIZTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₈
• Molecular Weight: 1253.40 g/mol
• Exact Mass: 1252.60881240 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -2.30

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	99.27%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.34%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.71%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.42%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.58%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.94%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.94%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.58%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.63%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.15%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.79%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.97%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.82%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.35%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 10351424
• LOTUS: LTS0206537
• wikiData: Q105381367