(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bR,8S,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | f2cb8ff0-18ec-40f0-ab37-f3863fe86086 |
| 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,6bR,8S,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@@]3(C[C@@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)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 |
| InChI | InChI=1S/C41H64O14/c1-36(2)14-15-41(35(51)55-33-29(47)26(44)21(42)18-52-33)20(16-36)19-8-9-23-38(5)12-11-25(53-34-30(48)27(45)28(46)31(54-34)32(49)50)37(3,4)22(38)10-13-39(23,6)40(19,7)17-24(41)43/h8,20-31,33-34,42-48H,9-18H2,1-7H3,(H,49,50)/t20-,21+,22+,23-,24+,25+,26+,27+,28+,29-,30-,31+,33+,34-,38+,39-,40+,41-/m1/s1 |
| InChI Key | DJBYXONOABEYAA-ZNZTWHNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O14 |
| Molecular Weight | 780.90 g/mol |
| Exact Mass | 780.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bR,8S,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/87a91a60-8713-11ee-a750-1722987e1710.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bR,8S,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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 | 94.65% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.92% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.23% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.10% | 89.44% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
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.
| Aster tataricus |
| PubChem | 162949994 |
| LOTUS | LTS0161331 |
| wikiData | Q104981949 |