(3aR,4aS,5S,8aR,9aS)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione
| Internal ID | a8bf7709-f5e4-4e38-84b2-f11302e36bab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,4aS,5S,8aR,9aS)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione |
| SMILES (Canonical) | CC1CCC(=O)C2(C1CC3C(C2)OC(=O)C3=C)C |
| SMILES (Isomeric) | C[C@H]1CCC(=O)[C@]2([C@H]1C[C@H]3[C@H](C2)OC(=O)C3=C)C |
| InChI | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12-,15+/m0/s1 |
| InChI Key | NDQHUIYPUSKCIU-RZSXEGPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (3aR,4aS,5S,8aR,9aS)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f6f10c00-84b0-11ee-8ebb-a97fa40ac3fd.jpg "2D Structure of (3aR,4aS,5S,8aR,9aS)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione")
| 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 | 95.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.69% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.16% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.58% | 97.79% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 84.79% | 97.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.69% | 95.38% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.12% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.51% | 92.94% |
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.
| Aster himalaicus |
| PubChem | 162931304 |
| LOTUS | LTS0122659 |
| wikiData | Q105177673 |