[(2R,3S,4S,5R,6R)-6-[[(6S,7aS)-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 54719317-48b3-455e-be2b-233cea655a76 |
| 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,6R)-6-[[(6S,7aS)-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1CC2=CC(=O)OC2CC1OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C1CC2=CC(=O)O[C@H]2C[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 |
| InChI | InChI=1S/C21H24O12/c22-11-3-9(4-12(23)16(11)25)20(29)30-7-14-17(26)18(27)19(28)21(33-14)31-10-2-1-8-5-15(24)32-13(8)6-10/h3-5,10,13-14,17-19,21-23,25-28H,1-2,6-7H2/t10-,13-,14+,17+,18-,19+,21+/m0/s1 |
| InChI Key | GAKDFFTYXPWKQR-GLYYDJJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O12 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(6S,7aS)-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5ce66330-85af-11ee-bf1b-a1116cb6c52b.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(6S,7aS)-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-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 | 99.45% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.31% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.69% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.96% | 92.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 90.85% | 80.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.13% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.13% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.17% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.90% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.14% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.44% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.07% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.12% | 94.45% |
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.
| Glochidion zeylanicum |
| PubChem | 10552227 |
| LOTUS | LTS0088373 |
| wikiData | Q105005451 |