[2-(5,7-Dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 9184eec2-85b2-4c33-adc0-5ccfe1487ac5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC(C)C1=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) | CC(C)C1=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/C25H26O13/c1-8(2)15-6-12(29)17-10(27)5-11(28)18(22(17)36-15)23-24(21(34)20(33)16(7-26)37-23)38-25(35)9-3-13(30)19(32)14(31)4-9/h3-6,8,16,20-21,23-24,26-28,30-34H,7H2,1-2H3 |
| InChI Key | JKEOJCMGMCPEDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O13 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [2-(5,7-Dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/931f3190-86d7-11ee-92a0-cfd72947b93c.jpg "2D Structure of [2-(5,7-Dihydroxy-4-oxo-2-propan-2-ylchromen-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 | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.56% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.75% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.72% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.57% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.55% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.64% | 91.24% |
| CHEMBL3194 | P02766 | Transthyretin | 87.02% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.85% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.59% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.71% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.21% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.35% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.13% | 100.00% |
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 | 73981589 |
| LOTUS | LTS0081253 |
| wikiData | Q105130166 |