theasaponins E2
Internal ID | 0b825019-1594-4dee-8841-345819eb0f02 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)COC(=O)C)O |
InChI | InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27?,28-,29+,30-,31?,32?,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50+,51-,52+,53-,55+,56+,57-,58-,59+/m1/s1 |
InChI Key | RPFAABJEBARVGF-SEBBEXHUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C59H90O27 |
Molecular Weight | 1231.30 g/mol |
Exact Mass | 1230.56694759 g/mol |
Topological Polar Surface Area (TPSA) | 424.00 Ų |
XlogP | -0.90 |
CHEMBL505878 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 92.11% | 91.65% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.79% | 93.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.40% | 91.24% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 86.03% | 97.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.83% | 97.36% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.44% | 94.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.31% | 94.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.60% | 96.77% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.56% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.10% | 94.75% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.24% | 89.44% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.02% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Camellia sinensis |
PubChem | 44566257 |
LOTUS | LTS0216068 |
wikiData | Q105242653 |