[(3aR,4S,6S,9R,9bR)-9-hydroperoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
| Internal ID | 2ca93eb1-9eda-4b06-bc11-7f64f095a0fb |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aR,4S,6S,9R,9bR)-9-hydroperoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| SMILES (Canonical) | CC1CC(C2C(C3=C1CCC3(C)OO)OC(=O)C2=C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]2[C@H](C3=C1CC[C@@]3(C)OO)OC(=O)C2=C)OC(=O)C |
| InChI | InChI=1S/C17H22O6/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)23-20/h8,12-13,15,20H,2,5-7H2,1,3-4H3/t8-,12-,13+,15+,17+/m0/s1 |
| InChI Key | GULZLZFYSZWJEZ-FJJDRFSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6S,9R,9bR)-9-hydroperoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a0e7a8d0-8624-11ee-bad7-898564341ce0.jpg "2D Structure of [(3aR,4S,6S,9R,9bR)-9-hydroperoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.21% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.58% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.22% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.35% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.16% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.52% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.99% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.54% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.60% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.19% | 97.33% |
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.
| Osmitopsis asteriscoides |
| PubChem | 162864358 |
| LOTUS | LTS0078778 |
| wikiData | Q105020263 |