[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bS,8S,8aR,9R,10R,11R,12aS,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: a1b59589-5ca1-4897-b091-6dcc97e47646
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bS,8S,8aR,9R,10R,11R,12aS,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4)C)C)O)(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)C)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](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C[C@@H]([C@@H]7[C@]6(C[C@H]([C@@H]([C@@]7(C)CO)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)O)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O
• InChI: InChI=1S/C47H76O19/c1-20-28(53)31(56)33(58)38(62-20)64-35-29(54)25(52)18-61-40(35)66-41(60)47-12-10-42(2,3)14-22(47)21-8-9-27-43(4)15-24(51)37(65-39-34(59)32(57)30(55)26(17-48)63-39)44(5,19-49)36(43)23(50)16-46(27,7)45(21,6)11-13-47/h8,20,22-40,48-59H,9-19H2,1-7H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40+,43+,44+,45-,46+,47+/m1/s1
• InChI Key: JUXWBGYLESHCHB-UMRJLOMVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₉
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.49808019 g/mol
• Topological Polar Surface Area (TPSA): 315.00 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	99.38%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.05%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.51%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.92%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.29%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.04%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.56%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.45%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%

Plants that contains it

• Madhuca longifolia

Cross-Links

• PubChem: 163104636
• LOTUS: LTS0205167
• wikiData: Q105135515