(3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate
| Internal ID | fb99324c-bcd6-4e87-a0e4-3bee0f6036d1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)22-13(43-27(23)41)5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 |
| InChI Key | MXXKTYINRPDXEE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H22O18 |
| Molecular Weight | 634.50 g/mol |
| Exact Mass | 634.08061385 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | 0.10 |
| NSC-287439 |
![2D Structure of (3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a21c70f0-867c-11ee-84e1-af9d24b94bd7.jpg "2D Structure of (3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.97% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.95% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.11% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.08% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.31% | 97.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.64% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.73% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.26% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.30% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.87% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
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 viminalis |
| PubChem | 323958 |
| LOTUS | LTS0085461 |
| wikiData | Q104400465 |