(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-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]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 73cc5fa3-be23-47b9-a8c3-b8fe8b774da6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-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]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)OC7C(C(C(C(O7)CO)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](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@@H]([C@H](C(=O)O)O)OCC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)71-21-29(56)57/h8,23-28,30-40,43-46,54-55,58-65H,9-21H2,1-7H3,(H,56,57)(H,66,67)(H,68,69)/t23-,24+,25+,26-,27+,28-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1
• InChI Key: VYVPIFXAYNIMKK-WZFZSSPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₂O₂₅
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.51451810 g/mol
• Topological Polar Surface Area (TPSA): 405.00 Ų
• XlogP: 1.80

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	97.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.95%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.89%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.42%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.24%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.32%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.07%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.90%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.89%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%

Plants that contains it

• Beta vulgaris

Cross-Links

• PubChem: 162988517
• LOTUS: LTS0090527
• wikiData: Q105299519