(3,4,5,12,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate
| Internal ID | 725ef051-204a-4544-a5c4-bab8df712240 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)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)O)OC(=O)C3=CC(=C(C(=C3)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)27(41)43-13-5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22(13)23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 |
| InChI Key | RQOWLXQAJIAZMF-UHFFFAOYSA-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 (3,4,5,12,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4bb94d80-85d5-11ee-90b1-75fc546c4be4.jpg "2D Structure of (3,4,5,12,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-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 | 99.06% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.63% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.75% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.28% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.25% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.42% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.62% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.75% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.44% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.02% | 95.64% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.93% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.12% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.05% | 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.
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| PubChem | 13932611 |
| LOTUS | LTS0142264 |
| wikiData | Q105243478 |