[(3R,3aS,4R,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
| Internal ID | 4ab0c828-6919-448f-a041-ababe2761344 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3R,3aS,4R,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| SMILES (Canonical) | CC1C2C(CC(=C3C=CC(C3C2OC1=O)(C)O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2[C@@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C |
| InChI | InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14+,15+,17-/m1/s1 |
| InChI Key | SYTRJRUSWMMZLV-YLGNKLDISA-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 | 1.00 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,4R,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d84ec220-8737-11ee-9200-430898df4fd8.jpg "2D Structure of [(3R,3aS,4R,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-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 | 96.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.69% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.81% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.55% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.95% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.02% | 100.00% |
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 serrata |
| PubChem | 162904254 |
| LOTUS | LTS0065390 |
| wikiData | Q105263786 |