(2S,3S,4R,4aS,6aR,6bS,8S,8aR,12aS,14aS,14bS)-8a-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-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: e5585999-386a-47c5-9c23-af6f1db3be5b
• 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-3-hydroxy-6-methyl-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-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(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)OC9C(C(C(CO9)O)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)O)O)O)C)C)(C)C)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)OC(=O)C
• InChI: InChI=1S/C54H84O25/c1-21-39(74-22(2)56)40(76-43-36(65)32(61)26(58)19-71-43)38(67)45(73-21)77-41-33(62)27(59)20-72-46(41)79-48(70)54-14-13-49(3,4)15-24(54)23-9-10-29-50(5)16-25(57)42(78-44-37(66)35(64)34(63)28(18-55)75-44)53(8,47(68)69)30(50)11-12-51(29,6)52(23,7)17-31(54)60/h9,21,24-46,55,57-67H,10-20H2,1-8H3,(H,68,69)/t21-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,50-,51+,52+,53+,54+/m0/s1
• InChI Key: NUZCZCTWEUYOSC-OQMINXPDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₂₅
• Molecular Weight: 1133.20 g/mol
• Exact Mass: 1132.53016816 g/mol
• Topological Polar Surface Area (TPSA): 397.00 Ų
• XlogP: -0.80

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.41%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.17%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.59%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.39%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.87%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.75%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.68%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.03%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.21%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.99%	98.95%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.87%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.38%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%

Plants that contains it

• Aster ageratoides
• Brugmansia arborea
• Brugmansia suaveolens
• Datura innoxia
• Duboisia myoporoides
• Hyoscyamus albus
• Physalis minima
• Scopolia carniolica

Cross-Links

• PubChem: 162963026
• LOTUS: LTS0042154
• wikiData: Q3409892