2-O-methyl 4a-O-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-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: 555c4c47-a9c4-44ca-b3a0-26510f18f47d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-39-35(58)33(56)31(54)25(18-49)64-39)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)66-40-36(59)37(32(55)26(19-50)65-40)67-38-34(57)30(53)24(52)20-63-38/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,43-,44-,45-,46+,47+,48-/m0/s1
• InChI Key: YQVWYGGSCXHJPA-HPGCDVMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₀
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.49299481 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: 0.00

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.02%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.92%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.61%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.22%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.11%	83.82%
CHEMBL5255	O00206	Toll-like receptor 4	83.82%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.57%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.80%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.27%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL5028	O14672	ADAM10	81.60%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.54%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.51%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.24%	91.24%

Plants that contains it

• Chenopodium quinoa

Cross-Links

• PubChem: 154497338
• LOTUS: LTS0078036
• wikiData: Q105352612