[4,5-Dihydroxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | fd195074-a41b-4e03-8750-8fe6fab5f932 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [4,5-dihydroxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OC2C3CC4OCC(C3C(O4)OC5C(C(C(C(O5)CO)O)O)O)(C2O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OC2C3CC4OCC(C3C(O4)OC5C(C(C(C(O5)CO)O)O)O)(C2O)O)O |
| InChI | InChI=1S/C23H30O14/c1-32-11-4-8(2-3-10(11)25)20(30)36-18-9-5-13-33-7-23(31,19(18)29)14(9)21(35-13)37-22-17(28)16(27)15(26)12(6-24)34-22/h2-4,9,12-19,21-22,24-29,31H,5-7H2,1H3 |
| InChI Key | DTNNYXMHYVWWHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O14 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/36178f50-81d2-11ee-9a44-6f9f6eb87bb7.jpg "2D Structure of [4,5-Dihydroxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-6-yl] 4-hydroxy-3-methoxybenzoate")
| 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 | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.40% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.44% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.51% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.05% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.63% | 92.50% |
| CHEMBL3194 | P02766 | Transthyretin | 83.54% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.49% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.21% | 96.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.89% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.85% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.32% | 96.21% |
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.
| Neopicrorhiza scrophulariiflora |
| Salvinia molesta |
| Veronica hederifolia |
| PubChem | 73807428 |
| LOTUS | LTS0223873 |
| wikiData | Q104889008 |