3-[7-(2,4-Dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
| Internal ID | 37f3c16d-44c0-46ee-989d-7a0f9fd06efe |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 3-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C=CC(=O)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C=CC(=O)O)C)O)O |
| InChI | InChI=1S/C21H16O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-9,22-23H,1-2H3,(H,25,26) |
| InChI Key | ZJIWQCFXEQSFGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O9 |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 412.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.20 |
| NCGC00160985-02 |
![2D Structure of 3-[7-(2,4-Dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-7-24-dihydroxy-6-methylbenzoyloxy-7-methyl-68-dioxoisochromen-3-ylprop-2-enoic-acid.jpg "2D Structure of 3-[7-(2,4-Dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic 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 | 98.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.36% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.58% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 90.17% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.69% | 91.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.44% | 95.64% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.30% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.29% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.52% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.45% | 99.17% |
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.
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| There are no matching plants. |
| PubChem | 495635 |
| LOTUS | LTS0078500 |
| wikiData | Q105377928 |