7-(1,3-Benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
| Internal ID | ca65fe04-d1ce-4826-8781-5f612c127646 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 7-(1,3-benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| SMILES (Canonical) | CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(C2C(=O)C(=CC1(C2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H20O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17H,1,5,10H2,2-3H3 |
| InChI Key | NBNWZVYGNIJMAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 7-(1,3-Benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-13-benzodioxol-5-yl-5-methoxy-6-methyl-3-prop-2-enylbicyclo321oct-3-ene-28-dione.jpg "2D Structure of 7-(1,3-Benzodioxol-5-yl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.27% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.24% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.47% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.40% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.76% | 93.40% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.50% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.68% | 82.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.88% | 86.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.14% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.84% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.20% | 94.73% |
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.
| Magnolia denudata |
| PubChem | 85188822 |
| LOTUS | LTS0202931 |
| wikiData | Q105176871 |