(3aS,7R,7aR)-7-[(4R,6S)-6-(furan-3-yl)-3-methylidene-2-oxooxan-4-yl]-3a,7-dimethyl-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one
| Internal ID | 3592b4b7-b654-4ef6-8a4b-80c9e9efe838 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3aS,7R,7aR)-7-[(4R,6S)-6-(furan-3-yl)-3-methylidene-2-oxooxan-4-yl]-3a,7-dimethyl-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC12CCCC(C1C(=O)OC2)(C)C3CC(OC(=O)C3=C)C4=COC=C4 |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@H]1C(=O)OC2)(C)[C@H]3C[C@H](OC(=O)C3=C)C4=COC=C4 |
| InChI | InChI=1S/C20H24O5/c1-12-14(9-15(25-17(12)21)13-5-8-23-10-13)20(3)7-4-6-19(2)11-24-18(22)16(19)20/h5,8,10,14-16H,1,4,6-7,9,11H2,2-3H3/t14-,15-,16-,19+,20+/m0/s1 |
| InChI Key | KCDPIHZIQNHNGU-WKKSIBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (3aS,7R,7aR)-7-[(4R,6S)-6-(furan-3-yl)-3-methylidene-2-oxooxan-4-yl]-3a,7-dimethyl-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/88580360-8626-11ee-bb90-dd14b46fdcf3.jpg "2D Structure of (3aS,7R,7aR)-7-[(4R,6S)-6-(furan-3-yl)-3-methylidene-2-oxooxan-4-yl]-3a,7-dimethyl-4,5,6,7a-tetrahydro-3H-2-benzofuran-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.57% | 92.51% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.22% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.44% | 91.49% |
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.
| Ajuga decumbens |
| Clutia abyssinica |
| PubChem | 14757830 |
| LOTUS | LTS0098032 |
| wikiData | Q104989400 |