[3,4,5-Trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate
| Internal ID | bcf71a10-c773-43f0-946e-2a01d89d82ae |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C4=C3C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C4=C3C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)19(35)13(43-27)5-42-25(40)8-4-12(31)18(34)23-15(8)14-7(26(41)44-23)3-11(30)17(33)20(14)36/h1-4,13,19,21-22,27-38H,5H2 |
| InChI Key | WXECVBMGZXQIIU-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 | -0.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4c72c2a0-8833-11ee-8cc6-5b2b8d856215.jpg "2D Structure of [3,4,5-Trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate")
| 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 | 99.65% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.24% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.40% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.92% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.36% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.90% | 95.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.87% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 90.05% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.19% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.78% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.71% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.27% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.50% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.12% | 81.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.71% | 96.95% |
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.
| Phyllanthus niruri |
| PubChem | 72788642 |
| LOTUS | LTS0234424 |
| wikiData | Q105314541 |