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

Details

• Internal ID: 921da97b-4407-4ec5-91b1-49c881462498
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-13-methoxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• InChI: InChI=1S/C49H78O22/c1-44(42(62)65-7)10-12-49(43(63)71-41-36(61)33(58)30(55)26(18-51)68-41)13-11-47(4)21(22(49)15-44)14-24(64-6)37-45(2)16-23(53)38(46(3,20-52)28(45)8-9-48(37,47)5)70-39-34(59)31(56)27(19-66-39)69-40-35(60)32(57)29(54)25(17-50)67-40/h14,22-41,50-61H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-/m0/s1
• InChI Key: IKEWLGVYXICOOS-CZPXETBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₂₂
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.49847411 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: -1.50

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	99.66%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.39%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.26%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.80%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.51%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.02%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.14%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.38%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.18%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.90%	97.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.58%	83.82%
CHEMBL5255	O00206	Toll-like receptor 4	83.10%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.28%	91.19%
CHEMBL5028	O14672	ADAM10	81.41%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.29%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.07%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.00%	98.95%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 24770162
• LOTUS: LTS0082895
• wikiData: Q105114334