[(4aR,5S,7R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 2-methylpropanoate
| Internal ID | c2516c34-8cfa-4b1e-9f8d-d74019a1a752 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4aR,5S,7R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-10(2)17(20)22-14-6-11(3)19(5)9-15-12(4)18(21)23-16(15)8-13(19)7-14/h10-11,13-14,16H,6-9H2,1-5H3/t11-,13+,14+,16+,19+/m0/s1 |
| InChI Key | CVJZFMGSVLJCNS-UQEONHLJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(4aR,5S,7R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ec372d30-8607-11ee-8dcc-1d80cb8f88ab.jpg "2D Structure of [(4aR,5S,7R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-7-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 | 94.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.77% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.84% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.63% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.72% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.62% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.64% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.58% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.46% | 96.77% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.08% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.99% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
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.
| Acanthospermum glabratum |
| Petasites hybridus |
| PubChem | 102469296 |
| LOTUS | LTS0037582 |
| wikiData | Q105254720 |