(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 634e174a-34dc-488d-b0b5-7a5b1a3361a9
• 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)-2-hydroxy-4-(hydroxymethyl)-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-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)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)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C
• InChI: InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-40-34(60)30(56)28(54)24(18-50)65-40)14-12-46(5)20(21(48)15-43)7-8-26-44(3)16-22(52)37(45(4,19-51)25(44)9-10-47(26,46)6)68-41-36(32(58)31(57)35(66-41)38(61)62)67-39-33(59)29(55)27(53)23(17-49)64-39/h7,21-37,39-41,49-60H,8-19H2,1-6H3,(H,61,62)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32-,33+,34+,35-,36+,37-,39-,40-,41-,44-,45+,46+,47+,48-/m0/s1
• InChI Key: RCYTWPBJDXLXDG-FSYWXIBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₁
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.48790943 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 0.50

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	98.58%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.55%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.30%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.41%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.37%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.80%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.66%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.93%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.80%	91.07%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.69%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 162905158
• LOTUS: LTS0082473
• wikiData: Q105234071