2-O-methyl 4a-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,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-3,5-dihydroxyoxan-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: b0cf9571-d1d2-405a-bf7d-ff6441fb2358
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,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-3,5-dihydroxyoxan-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(CO6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)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](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-43-40(68)41(25(59)21-72-43)77-46-42(37(65)34(62)28(20-57)75-46)78-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3/t24-,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+,54-/m0/s1
• InChI Key: CWLYIAGADCVWBZ-SJUKNPEHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₅
• Molecular Weight: 1135.20 g/mol
• Exact Mass: 1134.54581822 g/mol
• Topological Polar Surface Area (TPSA): 400.00 Ų
• XlogP: -1.60

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.42%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.02%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.80%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.74%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.34%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	84.33%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.80%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.13%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.87%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL5028	O14672	ADAM10	81.17%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.61%	96.90%

Plants that contains it

• Chenopodium quinoa

Cross-Links

• PubChem: 162940365
• LOTUS: LTS0094319
• wikiData: Q104971367