[5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] 2-methylbut-2-enoate
| Internal ID | cead350a-be2e-42bd-b933-545dcdd958f5 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | [5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(OC2=C(C(=C3C(=C2C1=C)SC=N3)C)O)C(C)(C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(OC2=C(C(=C3C(=C2C1=C)SC=N3)C)O)C(C)(C)O |
| InChI | InChI=1S/C21H25NO5S/c1-7-10(2)20(24)26-13-8-14(21(5,6)25)27-18-15(11(13)3)19-16(22-9-28-19)12(4)17(18)23/h7,9,13-14,23,25H,3,8H2,1-2,4-6H3 |
| InChI Key | AONAZOLOPHLZDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO5S |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.14534407 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0a31a90-85e5-11ee-8f89-4d52b282bd4b.jpg "2D Structure of [5-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidene-8,9-dihydro-7H-oxepino[2,3-g][1,3]benzothiazol-9-yl] 2-methylbut-2-enoate")
| 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 | 96.68% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.38% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.73% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.68% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.63% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.56% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.91% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.44% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.43% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.01% | 93.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.43% | 91.19% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.34% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.51% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.65% | 93.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.17% | 92.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.12% | 97.36% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.18% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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.
| Ligularia dentata |
| PubChem | 163095040 |
| LOTUS | LTS0013021 |
| wikiData | Q104915796 |