(1R,5R,6S,7S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
| Internal ID | 7bf0583e-3bdb-4814-ae3f-68874dc4d811 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,5R,6S,7S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| SMILES (Canonical) | CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H20O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8-9,11,16-17H,1,7,10H2,2-3H3/t11-,16+,17-,20-/m0/s1 |
| InChI Key | YCTWRMSXONXESR-KXIGNHSDSA-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 | 3.50 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6S,7S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b2ebb520-8449-11ee-a783-7b54c75998e5.jpg "2D Structure of (1R,5R,6S,7S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.50% | 96.77% |
| CHEMBL240 | Q12809 | HERG | 96.14% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.92% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.03% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.01% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.74% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.64% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.30% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.92% | 80.96% |
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 |
| Ocotea porosa |
| PubChem | 101663180 |
| LOTUS | LTS0151594 |
| wikiData | Q105346489 |