[(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate
| Internal ID | c44b7829-1f56-4030-8935-7a1a2383d43f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C=CC2(CCC3C(C(=O)OC3C2C1=C)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1C=C[C@]2(CC[C@H]3[C@H](C(=O)O[C@H]3[C@@H]2C1=C)C)C |
| InChI | InChI=1S/C20H28O4/c1-6-11(2)18(21)23-15-8-10-20(5)9-7-14-12(3)19(22)24-17(14)16(20)13(15)4/h8,10-12,14-17H,4,6-7,9H2,1-3,5H3/t11?,12-,14+,15+,16+,17-,20-/m1/s1 |
| InChI Key | YIBZJYXCAXREJD-LZKSWPLISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3e8dc00-873e-11ee-ae32-53c6b5f20aa6.jpg "2D Structure of [(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate")
| 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 | 99.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.13% | 93.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.96% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.37% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.03% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.91% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.26% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
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.
| Ferula varia |
| PubChem | 44445516 |
| LOTUS | LTS0080633 |
| wikiData | Q105348743 |