(8-Chloro-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
| Internal ID | a1edbe9a-9773-49cc-81d6-46f1ab207733 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (8-chloro-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC(C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)Cl |
| SMILES (Isomeric) | CC1CCC(C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C)C)Cl |
| InChI | InChI=1S/C19H25ClO4/c1-9(2)18(22)24-17-13-10(3)8-23-16(13)15(21)14-12(20)7-6-11(4)19(14,17)5/h8-9,11-12,14,17H,6-7H2,1-5H3 |
| InChI Key | WFMXNCWOAAUPCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25ClO4 |
| Molecular Weight | 352.80 g/mol |
| Exact Mass | 352.1441370 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (8-Chloro-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f2339580-86f8-11ee-b848-537b48ed11ee.jpg "2D Structure of (8-Chloro-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate")
| 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 | 97.43% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.20% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.74% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.50% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.77% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.39% | 94.80% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.79% | 92.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.71% | 86.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.38% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.34% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.24% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 92.50% |
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 atroviolacea |
| PubChem | 163006331 |
| LOTUS | LTS0061455 |
| wikiData | Q105304073 |