[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | e8ba1e26-bbcd-4518-ab44-da9f63ba6002 |
| 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)-3,4,5-trihydroxy-6-[[(1S)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1CC(=O)C2=CC=CC=C2C1OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C1CC(=O)C2=CC=CC=C2[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/C23H24O11/c24-13-5-6-16(12-4-2-1-3-11(12)13)33-23-21(30)20(29)19(28)17(34-23)9-32-22(31)10-7-14(25)18(27)15(26)8-10/h1-4,7-8,16-17,19-21,23,25-30H,5-6,9H2/t16-,17+,19+,20-,21+,23+/m0/s1 |
| InChI Key | BKRZMAXWHFOXQK-VDKRJKRFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H24O11 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/96885d40-85c4-11ee-84c2-b1cfe007911f.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S)-4-oxo-2,3-dihydro-1H-naphthalen-1-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 | 99.65% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.99% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.91% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.82% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.80% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.49% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.58% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.95% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.38% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.35% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.30% | 95.83% |
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.
| Juglans sigillata |
| PubChem | 163190099 |
| LOTUS | LTS0232192 |
| wikiData | Q104937764 |