[(1R,3aR,5aR,8aR,9aR)-1-methyl-5-methylidene-2-oxo-1,3a,4,5a,6,8a,9,9a-octahydroazuleno[6,7-b]furan-8-yl]methyl acetate
| Internal ID | d40908a8-9ab6-48e4-8942-56522d27ca26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1R,3aR,5aR,8aR,9aR)-1-methyl-5-methylidene-2-oxo-1,3a,4,5a,6,8a,9,9a-octahydroazuleno[6,7-b]furan-8-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CC3C(CC=C3COC(=O)C)C(=C)CC2OC1=O |
| SMILES (Isomeric) | C[C@@H]1[C@H]2C[C@@H]3[C@@H](CC=C3COC(=O)C)C(=C)C[C@H]2OC1=O |
| InChI | InChI=1S/C17H22O4/c1-9-6-16-14(10(2)17(19)21-16)7-15-12(4-5-13(9)15)8-20-11(3)18/h4,10,13-16H,1,5-8H2,2-3H3/t10-,13+,14-,15+,16-/m1/s1 |
| InChI Key | KQDXHSDURJKHAI-NFWSPEMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3aR,5aR,8aR,9aR)-1-methyl-5-methylidene-2-oxo-1,3a,4,5a,6,8a,9,9a-octahydroazuleno[6,7-b]furan-8-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7dce4990-86b4-11ee-aab9-6ffdb8997b3d.jpg "2D Structure of [(1R,3aR,5aR,8aR,9aR)-1-methyl-5-methylidene-2-oxo-1,3a,4,5a,6,8a,9,9a-octahydroazuleno[6,7-b]furan-8-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.00% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.20% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.75% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.96% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.19% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.37% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
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.
| Stevia samaipatensis |
| Stevia yaconensis |
| PubChem | 101589356 |
| LOTUS | LTS0081765 |
| wikiData | Q105144496 |