(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
| Internal ID | 8b3ea849-4e93-4c8a-b0fc-256a9e417b03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1C2CCC3(CCCC(=C)C3C2OC1=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]3(CCCC(=C)[C@@H]3[C@H]2OC1=O)C |
| InChI | InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-13H,1,4-8H2,2-3H3/t10-,11-,12+,13-,15+/m0/s1 |
| InChI Key | VVFHGZOZXJXSNR-DKBOKBLXSA-N |
| Popularity | 1 reference 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 | 3.70 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1df3bf20-85fc-11ee-8028-ed207546b1e5.jpg "2D Structure of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][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 | 96.76% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.64% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.80% | 93.04% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.26% | 92.51% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.10% | 94.78% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.79% | 91.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.30% | 97.05% |
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.
| Conocephalum japonicum |
| Magnolia kachirachirai |
| PubChem | 11064353 |
| LOTUS | LTS0163789 |
| wikiData | Q105297629 |