[(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 19351702-1f24-440a-b098-dde819d4dba5 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=C(C(=C(C(=C4)C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=C(C(=C(C(=C4)C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O18/c28-10-1-6(2-11(29)17(10)33)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)8-4-12(30)18(34)20(36)14(8)7-3-9(26(41)44-23)16(32)21(37)15(7)31/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1 |
| InChI Key | WUVWCJIFVJNNKM-LNBIJUBGSA-N |
| Popularity | 0 references 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 |
| There are no found synonyms. |
![2D Structure of [(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fcfbde20-868e-11ee-88e6-8d2c1d019ef8.jpg "2D Structure of [(11R,13R,14R,15S,23R)-3,4,5,14,19,20,21,23-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.60% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.93% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.41% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 86.81% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.52% | 98.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.90% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.55% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.74% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.54% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.31% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.07% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.68% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.32% | 92.50% |
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.
| Tetradium glabrifolium |
| PubChem | 162972425 |
| LOTUS | LTS0194503 |
| wikiData | Q105313348 |