(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
| Internal ID | 8e0467dc-5cf1-4205-b09c-a646e5857745 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione |
| SMILES (Canonical) | CC1=CCCC2=CC(C(C=CC1=O)(C)C)OC2=O |
| SMILES (Isomeric) | C/C/1=C/CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O |
| InChI | InChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3/b8-7+,10-5- |
| InChI Key | CAHQQYHQUHYOGU-KCGUVZDHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.90 |
| BRD-A32162133-001-01-5 |
![2D Structure of (4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4z7e-599-trimethyl-11-oxabicyclo821trideca-11347-triene-612-dione.jpg "2D Structure of (4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.42% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.09% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.36% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.71% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.11% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 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.
| Asteriscus aquaticus |
| Asteriscus graveolens |
| Asteriscus graveolens subsp. graveolens |
| Asteriscus intermedius |
| Asteriscus sericeus |
| PubChem | 21725258 |
| LOTUS | LTS0224000 |
| wikiData | Q104401923 |