[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-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: 3bcb0309-65b2-447a-a1f8-4fa19442e8cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-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/C53H86O23/c1-22-32(58)36(62)40(66)44(71-22)75-42-33(59)25(56)19-69-46(42)74-31-11-12-49(4)28(50(31,5)21-55)10-13-51(6)29(49)9-8-23-24-16-48(2,3)14-15-53(24,30(57)17-52(23,51)7)47(68)76-45-41(67)38(64)35(61)27(73-45)20-70-43-39(65)37(63)34(60)26(18-54)72-43/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1
• InChI Key: YUGFMRZWIRCERU-UQEFYMHVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.76%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.18%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.68%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.74%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.56%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.31%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.19%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.98%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL5028	O14672	ADAM10	84.15%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.96%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.61%	96.61%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.55%	91.65%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.47%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.07%	92.50%

Plants that contains it

• Medicago polymorpha

Cross-Links

• PubChem: 10373952
• LOTUS: LTS0079124
• wikiData: Q105362828