[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | aec6cb16-40b9-4212-a350-07d9a848b870 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(O2)(C)C |
| InChI | InChI=1S/C23H32O11/c1-22(2)11-4-5-23(3,34-22)15(8-11)33-21-19(29)18(28)17(27)14(32-21)9-31-20(30)10-6-12(24)16(26)13(25)7-10/h6-7,11,14-15,17-19,21,24-29H,4-5,8-9H2,1-3H3/t11-,14-,15+,17-,18+,19-,21+,23+/m1/s1 |
| InChI Key | PBIMKPLQOUBTGH-ZLAGHSNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O11 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/609f79a0-85eb-11ee-9909-93344296431f.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.29% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.50% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.16% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.34% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.42% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.34% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.65% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.05% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.25% | 93.04% |
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.
| Eucalyptus globulus |
| PubChem | 162937426 |
| LOTUS | LTS0069277 |
| wikiData | Q105144028 |