[(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
| Internal ID | 8979a2b5-390f-42c6-a3a6-ce2e4ab7885e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C1=C)C3C(C(CC2=C)O)C(=C)C(=O)O3 |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H]([C@H](CC2=C)O)C(=C)C(=O)O3 |
| InChI | InChI=1S/C17H20O5/c1-7-5-12(19)15-9(3)17(20)22-16(15)14-8(2)13(6-11(7)14)21-10(4)18/h11-16,19H,1-3,5-6H2,4H3/t11-,12-,13-,14-,15+,16+/m0/s1 |
| InChI Key | ZOQZWYXGJUDJFV-OSLXHZNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/62dd5280-8352-11ee-8851-57ecf6456d4c.jpg "2D Structure of [(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.08% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.04% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.97% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.49% | 97.09% |
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.
| Centaurea kandavanensis |
| Centaurea nicolai |
| Centaurea salonitana |
| Cousinia canescens |
| Cyclolepis genistoides |
| PubChem | 101036702 |
| LOTUS | LTS0220256 |
| wikiData | Q104402820 |