[(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 32cd999f-95fb-4ec5-ae9c-c180e81c9ecc |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-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(C5=C(C(=C(C(=C5O)O)O)O)C(=O)O1)C(=C(C(=C4O)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(C5=C(C(=C(C(=C5O)O)O)O)C(=O)O1)C(=C(C(=C4O)O)O)O)O |
| InChI | InChI=1S/C27H22O20/c28-5-1-4(2-6(29)12(5)30)24(41)47-27-22(40)23-13(31)7(45-27)3-44-25(42)10-8(14(32)18(36)20(38)16(10)34)9-11(26(43)46-23)17(35)21(39)19(37)15(9)33/h1-2,7,13,22-23,27-40H,3H2/t7-,13-,22-,23+,27+/m1/s1 |
| InChI Key | CPWYQGWOJMNXGJ-GWHAWYEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O20 |
| Molecular Weight | 666.40 g/mol |
| Exact Mass | 666.07044309 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f69cf7c0-870d-11ee-9a1d-5b86859e44fc.jpg "2D Structure of [(1S,19R,21S,22R,23R)-5,6,7,8,11,12,13,14,22,23-decahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10(15),11,13-hexaen-21-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 | 99.44% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.43% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.50% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.40% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.67% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.75% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.84% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.37% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.79% | 97.09% |
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.
| Punica granatum |
| PubChem | 163190909 |
| LOTUS | LTS0122726 |
| wikiData | Q104967816 |