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

Details

• Internal ID: f00e5f5f-e9c1-45dd-91ef-f1f07655d514
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4R,4aS,6aR,6bS,8S,8aR,12aS,14aS,14bS)-8a-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-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(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC(=O)C
• 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@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]([C@@]5(C[C@@H]4O)C)(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[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O)O)O)C)C)(C)C)O)O)O)O[C@@H]1[C@H]([C@@](CO1)(CO)O)O)OC(=O)C
• InChI: InChI=1S/C59H92O29/c1-23-40(82-24(2)62)42(85-50-44(73)58(77,21-61)22-80-50)39(72)48(81-23)86-43-35(68)29(65)20-79-49(43)88-52(76)59-14-13-53(3,4)15-26(59)25-9-10-31-54(5)16-27(63)45(57(8,51(74)75)32(54)11-12-55(31,6)56(25,7)17-33(59)66)87-47-38(71)36(69)41(30(18-60)83-47)84-46-37(70)34(67)28(64)19-78-46/h9,23,26-50,60-61,63-73,77H,10-22H2,1-8H3,(H,74,75)/t23-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,54-,55+,56+,57+,58-,59+/m0/s1
• InChI Key: GWTPUBSURQRZBM-KOPVCUNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₂O₂₉
• Molecular Weight: 1265.30 g/mol
• Exact Mass: 1264.57242689 g/mol
• Topological Polar Surface Area (TPSA): 456.00 Ų
• XlogP: -2.50

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	99.14%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.76%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.38%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.81%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	90.69%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.04%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.04%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.99%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.61%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	86.88%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	86.49%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.91%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.83%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.32%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.43%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.84%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.42%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.39%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.14%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.01%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.74%	96.61%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.32%	95.52%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%
CHEMBL5028	O14672	ADAM10	80.70%	97.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.41%	81.11%

Plants that contains it

• Aster ageratoides

Cross-Links

• PubChem: 162934315
• LOTUS: LTS0082998
• wikiData: Q105022746