(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 5f381dd5-8183-49c0-b1e7-f271be6193d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@@H]1O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C
• InChI: InChI=1S/C47H74O19/c1-19-20(2)28-21-8-9-26-44(5)12-11-27(63-41-37(33(55)32(54)36(64-41)38(58)59)65-39-34(56)29(51)23(50)18-61-39)43(3,4)25(44)10-13-46(26,7)45(21,6)14-15-47(28,16-22(19)49)42(60)66-40-35(57)31(53)30(52)24(17-48)62-40/h8,19-20,22-37,39-41,48-57H,9-18H2,1-7H3,(H,58,59)/t19-,20-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39+,40-,41+,44-,45+,46+,47+/m0/s1
• InChI Key: MOLJIWRHNGPWBB-CISRAJFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₉
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.48243013 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 1.50

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	97.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.58%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.48%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	85.36%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.74%	95.50%
CHEMBL5028	O14672	ADAM10	82.32%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.92%	89.44%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.41%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.58%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.43%	86.92%

Plants that contains it

• Cynara cardunculus

Cross-Links

• PubChem: 162960305
• LOTUS: LTS0099426
• wikiData: Q105168974