[(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
| Internal ID | 2a4c17d2-d1ef-4bfa-a86e-357f6dec694b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(CC3C(CC2C(=C)C1O)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]2(C[C@@H]3[C@H](C[C@H]2C(=C)[C@H]1O)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C17H22O5/c1-8-11-5-12-9(2)15(19)14(21-10(3)18)7-17(12,4)6-13(11)22-16(8)20/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13-,14-,15-,17+/m1/s1 |
| InChI Key | IXXKNMRCXZPDPV-HJZPKHDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f19a4e00-86f1-11ee-b8e6-4d367d094e26.jpg "2D Structure of [(3aR,4aR,6R,7R,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.57% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.57% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.84% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.52% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.40% | 95.38% |
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.
| Gaillardia aristata |
| PubChem | 101297634 |
| LOTUS | LTS0128689 |
| wikiData | Q105122563 |