(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Details

• Internal ID: ad476b39-8de4-45d3-aa33-68d787fdbc7d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(CC5(C(C4(C)C(=O)O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H](C[C@]5([C@H]([C@]4(C)C(=O)O)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H76O20/c1-20-28(52)31(55)34(58)38(63-20)66-35-32(56)29(53)24(18-49)64-39(35)67-36-33(57)30(54)25(19-50)65-40(36)68-37-23(51)17-44(4)26-9-8-21-22-16-43(2,3)12-14-48(22,42(61)62)15-13-45(21,5)46(26,6)11-10-27(44)47(37,7)41(59)60/h8,20,22-40,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,44+,45+,46+,47-,48-/m0/s1
• InChI Key: ZMLCRZDVQZQUGR-GRUYDJROSA-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): 332.00 Ų
• XlogP: 0.90

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	99.02%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.57%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.32%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.34%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.71%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.82%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.76%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.53%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.90%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.67%	96.21%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 101151202
• LOTUS: LTS0180522
• wikiData: Q105379501