[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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-[(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: d938f291-9b0b-4de4-bcbf-f38891f2dcf8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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-[(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
• InChI: InChI=1S/C53H86O23/c1-23-31(59)34(62)36(64)42(70-23)74-39-38(73-45-40(66)53(68,21-57)22-69-45)33(61)28(19-55)72-44(39)76-46(67)52-14-12-47(2,3)16-25(52)24-8-9-30-48(4)17-26(58)41(75-43-37(65)35(63)32(60)27(18-54)71-43)49(5,20-56)29(48)10-11-51(30,7)50(24,6)13-15-52/h8,23,25-45,54-66,68H,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-,48-,49-,50+,51+,52-,53+/m0/s1
• InChI Key: VDJZGSBKFGTXLU-XUFIHPQMSA-N
• Popularity: 0 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: -0.40

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	99.09%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.65%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.28%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	95.52%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.01%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.12%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.69%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.64%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.91%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.62%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.19%	86.92%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.71%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.59%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.83%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.07%	95.93%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 10441200
• LOTUS: LTS0127367
• wikiData: Q105284213