(8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate
| Internal ID | 8dc55e03-b175-478f-95d3-3a91efff4763 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate |
| SMILES (Canonical) | CC1=C2C(CC3C(C1)OC(=O)C3=C)C(CC2OC(=O)C)(C)O |
| SMILES (Isomeric) | CC1=C2C(CC3C(C1)OC(=O)C3=C)C(CC2OC(=O)C)(C)O |
| 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/h11-14,20H,2,5-7H2,1,3-4H3 |
| InChI Key | PHMCCYUSORUPSX-UHFFFAOYSA-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 | 0.80 |
| There are no found synonyms. |
![2D Structure of (8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3e6d7730-8607-11ee-b550-6de97864cb2b.jpg "2D Structure of (8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,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 | 98.55% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.84% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.44% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.09% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.69% | 91.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.80% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.45% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.97% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.88% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.64% | 98.03% |
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.
| Inula japonica |
| Pentanema britannicum |
| PubChem | 76537887 |
| LOTUS | LTS0210651 |
| wikiData | Q105209081 |