[(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate
| Internal ID | 4e6614cd-b17d-46ce-9e92-d6d649b25dd5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=C2CC(C(=C)C2C3C(CC1)C(=C)C(=O)O3)O |
| SMILES (Isomeric) | CC(=O)OCC1=C2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O |
| InChI | InChI=1S/C17H20O5/c1-8-12-5-4-11(7-21-10(3)18)13-6-14(19)9(2)15(13)16(12)22-17(8)20/h12,14-16,19H,1-2,4-7H2,3H3/t12-,14-,15-,16-/m0/s1 |
| InChI Key | CYNOIIZOYODCCH-TUUVXOQKSA-N |
| Popularity | 1 reference 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 | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d0e4030-85eb-11ee-a320-a309d84d0afa.jpg "2D Structure of [(3aS,8S,9aR,9bS)-8-hydroxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.38% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.90% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
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.
| Rhodanthe moschata |
| PubChem | 162876291 |
| LOTUS | LTS0072797 |
| wikiData | Q104972432 |