[2-(5,7-Dihydroxy-2-methyl-4-oxochromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 6b479864-a4d1-4379-8e03-a92f89debdcc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| InChI | InChI=1S/C23H22O13/c1-7-2-9(25)15-10(26)5-11(27)16(20(15)34-7)21-22(19(32)18(31)14(6-24)35-21)36-23(33)8-3-12(28)17(30)13(29)4-8/h2-5,14,18-19,21-22,24,26-32H,6H2,1H3 |
| InChI Key | BXPVEOJKGGSGJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O13 |
| Molecular Weight | 506.40 g/mol |
| Exact Mass | 506.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [2-(5,7-Dihydroxy-2-methyl-4-oxochromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6933f010-8565-11ee-8eb6-31b9743d76d3.jpg "2D Structure of [2-(5,7-Dihydroxy-2-methyl-4-oxochromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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 | 98.87% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.38% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.07% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.24% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.17% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.29% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 86.56% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.25% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.84% | 91.24% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.54% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.51% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.46% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.62% | 94.42% |
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.
| Baeckea frutescens |
| Kunzea ambigua |
| PubChem | 73802530 |
| LOTUS | LTS0070998 |
| wikiData | Q104948169 |