(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 286e508b-1bcf-4549-853c-92d1a2bcd62b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C
• InChI: InChI=1S/C42H64O17/c1-37(2)11-13-42(36(55)59-33-28(49)25(46)24(45)21(17-43)56-33)14-12-39(4)18(19(42)15-37)7-8-22-38(3)16-20(44)31(41(6,35(53)54)23(38)9-10-40(22,39)5)58-34-29(50)26(47)27(48)30(57-34)32(51)52/h7,19-31,33-34,43-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t19-,20-,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,33-,34-,38+,39+,40+,41-,42-/m0/s1
• InChI Key: FYUFCSVJNLYUBD-KOQJLMQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₇
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.41435057 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 2.10

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.11%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.84%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.35%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.58%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.95%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.49%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.16%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.41%	91.07%

Plants that contains it

• Medicago hybrida
• Medicago truncatula

Cross-Links

• PubChem: 102464927
• LOTUS: LTS0201722
• wikiData: Q105004733