(3aR,4aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | 195b73ff-7fdd-4fd9-8118-4f2552f24d09 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,4aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCCC2(C1CC3C(C2)OC(=O)C3=C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2([C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C |
| InChI | InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h9,11-13H,2,4-8H2,1,3H3/t9-,11+,12+,13+,15+/m0/s1 |
| InChI Key | JXQAFXNUAFUSQA-QUQNROOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (3aR,4aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/69937d00-8701-11ee-bb43-4b88ff54282a.jpg "2D Structure of (3aR,4aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.01% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.97% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.43% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.65% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.80% | 94.80% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 84.45% | 97.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.37% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.88% | 95.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.52% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.34% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.68% | 96.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.00% | 97.63% |
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.
| Inula helenium |
| PubChem | 162926262 |
| LOTUS | LTS0266673 |
| wikiData | Q105136717 |