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

Details

• Internal ID: 550442b1-9aa6-44eb-acce-633a459daeb6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)O)O)O)OC9C(C(C(CO9)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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
• InChI: InChI=1S/C55H86O25/c1-22-40(77-44-36(65)32(61)28(60)20-72-44)35(64)38(67)45(73-22)78-42-39(68)41(75-24(3)58)23(2)74-47(42)80-49(71)54-14-13-50(4,5)17-26(54)25-9-10-30-51(6)18-27(59)43(79-46-37(66)34(63)33(62)29(19-56)76-46)53(8,48(69)70)31(51)11-12-52(30,7)55(25,21-57)16-15-54/h9,22-23,26-47,56-57,59-68H,10-21H2,1-8H3,(H,69,70)/t22-,23+,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53-,54-,55-/m0/s1
• InChI Key: JBZZFCHHSXCXTI-LJMKRWTLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₅
• Molecular Weight: 1147.30 g/mol
• Exact Mass: 1146.54581822 g/mol
• Topological Polar Surface Area (TPSA): 397.00 Ų
• XlogP: -1.10

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	99.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.59%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.11%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL5028	O14672	ADAM10	85.91%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.22%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.03%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.22%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.77%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.62%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	81.30%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	81.09%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.89%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.45%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.34%	96.61%

Plants that contains it

• Polygala fallax

Cross-Links

• PubChem: 102600401
• LOTUS: LTS0102720
• wikiData: Q105124673