[8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
| Internal ID | 2cd078c3-86a4-42e3-9b8f-947336a3bff8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(CC(C3C(C12)OC(=O)C3=C)OC(=O)C(=C)C)CO)Cl |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(CC(C3C(C12)OC(=O)C3=C)OC(=O)C(=C)C)CO)Cl |
| InChI | InChI=1S/C19H19ClO6/c1-7(2)18(23)25-11-5-10(6-21)14-13(8(3)15(20)16(14)22)17-12(11)9(4)19(24)26-17/h11-13,17,21H,1,4-6H2,2-3H3 |
| InChI Key | KFPWRPCTAULPMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19ClO6 |
| Molecular Weight | 378.80 g/mol |
| Exact Mass | 378.0870160 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/56129c50-8243-11ee-9587-c556d69b303a.jpg "2D Structure of [8-chloro-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-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 | 96.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.69% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.86% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.46% | 89.34% |
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.
| Mikania vitifolia |
| PubChem | 162919905 |
| LOTUS | LTS0233322 |
| wikiData | Q105384369 |