2-[3,7,8-Trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanedioic acid
| Internal ID | beafbfe6-c28c-47ae-9f20-a9a6f10d0a4e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[3,7,8-trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H34O28/c42-15-1-10(2-16(43)26(15)51)36(59)64-9-22-30(55)33(67-37(60)11-3-17(44)27(52)18(45)4-11)34(41(65-22)69-38(61)12-5-19(46)28(53)20(47)6-12)68-39(62)14-7-21(48)29(54)32-25(14)24(31(56)40(63)66-32)13(35(57)58)8-23(49)50/h1-7,13,22,24,30-31,33-34,41-48,51-56H,8-9H2,(H,49,50)(H,57,58) |
| InChI Key | IOBQWESJPPRNMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H34O28 |
| Molecular Weight | 974.70 g/mol |
| Exact Mass | 974.12366042 g/mol |
| Topological Polar Surface Area (TPSA) | 478.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 2-[3,7,8-Trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/79e7be40-8597-11ee-a83e-257473b8d94e.jpg "2D Structure of 2-[3,7,8-Trihydroxy-5-[5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxycarbonyl-2-oxo-3,4-dihydrochromen-4-yl]butanedioic acid")
| 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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.06% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.42% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.92% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.87% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.63% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.19% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.28% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.82% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.64% | 96.37% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.02% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.21% | 93.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.25% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.88% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.87% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.44% | 95.56% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.03% | 93.33% |
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.
| Capparis moonii |
| PubChem | 75219790 |
| LOTUS | LTS0213161 |
| wikiData | Q105116569 |