[(3aS,5R,6R,8R,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
| Internal ID | 51fc6aa9-0e01-4469-ba45-84ff58e2363d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aS,5R,6R,8R,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| SMILES (Canonical) | CC1CC2C(CC3=C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](CC3=C1[C@@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h8,11,13-14,20H,2,5-7H2,1,3-4H3/t8-,11-,13+,14-,17-/m1/s1 |
| InChI Key | MXMUFVLAHJLHRL-OZRRHRGJSA-N |
| Popularity | 1 reference 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 | 0.70 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,6R,8R,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a5e3b580-8615-11ee-ada5-49a02992a011.jpg "2D Structure of [(3aS,5R,6R,8R,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-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 | 97.51% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.90% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.61% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.43% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.26% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.52% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.92% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.54% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.66% | 98.95% |
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.
| Geigeria burkei |
| PubChem | 163029362 |
| LOTUS | LTS0217896 |
| wikiData | Q105174366 |