[(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate
| Internal ID | cf68869f-4c67-422f-b6bc-961be51697bb |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC=CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC |
| SMILES (Isomeric) | C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC |
| InChI | InChI=1S/C22H20O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-10,23,25H,1-4H3/b6-5+/t22-/m0/s1 |
| InChI Key | VKQIAFMFEISHPG-BDNZGDGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O8 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.60 |
| CHEBI:202714 |
| [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate |
| [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
![2D Structure of [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/29df7ec0-83c9-11ee-953f-3d0f5c0ff957.jpg "2D Structure of [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methyl-benzoate")
| 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 | 99.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.51% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.34% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.76% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.54% | 91.07% |
| CHEMBL3194 | P02766 | Transthyretin | 85.29% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.11% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 46861777 |
| LOTUS | LTS0056572 |
| wikiData | Q77373088 |