(4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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-4,8a-dicarboxylic acid
| Internal ID | 95540533-6335-42fa-bc60-396dcf44ed03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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-4,8a-dicarboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(CC(C([C@@]3(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C |
| InChI | InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20?,21?,22+,23+,24?,25?,26?,27?,28?,32+,33+,34-,35-,36-/m0/s1 |
| InChI Key | DBJLNNAUDGIUAE-ICLIQXSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O12 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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-4,8a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ac4d07e0-855f-11ee-b8d9-7520b2dca86c.jpg "2D Structure of (4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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-4,8a-dicarboxylic 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 | 98.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.90% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.32% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.16% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.53% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.48% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
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.
| Polygala alpestris |
| Polygala tenuifolia |
| Polygaloides chamaebuxus |
| PubChem | 137704565 |
| LOTUS | LTS0174850 |
| wikiData | Q104400185 |