(3beta,4alpha,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-beta-D-glucopyranosiduronic acid
| Internal ID | ca2c1944-69da-41aa-8957-a03a96895934 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-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-[(2S,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)CO)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)CO)OC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)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)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C |
| InChI | InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)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)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(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-/m0/s1 |
| InChI Key | HICOALDSJLSGOF-MWQJAWBESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H92O27 |
| Molecular Weight | 1233.30 g/mol |
| Exact Mass | 1232.58259765 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | -0.20 |
| (3beta,4alpha,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-beta-D-glucopyranosiduronic acid |
| 259748-69-1 |
![2D Structure of (3beta,4alpha,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-beta-D-glucopyranosiduronic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3e08b900-852e-11ee-acf5-03f37e15d403.jpg "2D Structure of (3beta,4alpha,16alpha,21beta,22alpha)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-beta-D-glucopyranosiduronic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.04% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.56% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.55% | 94.75% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.72% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.01% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.26% | 97.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.25% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.12% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.63% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.63% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.69% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.83% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.11% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.96% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.39% | 89.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.38% | 95.71% |
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 | 100999235 |
| LOTUS | LTS0176132 |
| wikiData | Q105028758 |