[8-chloro-5-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
| Internal ID | de11271b-6994-4e79-9cdf-3a592a60b3af |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [8-chloro-5-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C3C(=C(C(=O)C3=C(C1O)C)Cl)CO)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(C3C(=C(C(=O)C3=C(C1O)C)Cl)CO)OC(=O)C2=C |
| InChI | InChI=1S/C20H21ClO7/c1-5-7(2)19(25)28-18-12-9(4)20(26)27-17(12)13-10(6-22)14(21)16(24)11(13)8(3)15(18)23/h5,12-13,15,17-18,22-23H,4,6H2,1-3H3 |
| InChI Key | UYQGWIPKURAUPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21ClO7 |
| Molecular Weight | 408.80 g/mol |
| Exact Mass | 408.0975807 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [8-chloro-5-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/89a3b430-855b-11ee-9ded-d10594af5219.jpg "2D Structure of [8-chloro-5-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.77% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.19% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.12% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.45% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.13% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.06% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.91% | 96.90% |
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.
| Lasiolaena morii |
| PubChem | 163065749 |
| LOTUS | LTS0080331 |
| wikiData | Q105281831 |