Simplicildone E
| Internal ID | fb3a5542-9f15-4d9e-8752-c5393154e769 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-10-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O7/c1-11-6-15(26)9-20(30-5)16(11)10-17-19(28)7-12(2)21-24(17)31-22-13(3)8-18(27)14(4)23(22)32-25(21)29/h6-9,26-28H,10H2,1-5H3 |
| InChI Key | CBJOKDWXABRKTI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H24O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
| 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 | 98.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.71% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.27% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.80% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.96% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.65% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.19% | 93.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.57% | 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.
| There are no matching plants. |
| PubChem | 139590884 |
| LOTUS | LTS0196399 |
| wikiData | Q104952437 |