[(1S,4R,5S,6S,7R,8R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
| Internal ID | 683ac08f-a891-481e-931e-b69d94248722 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1S,4R,5S,6S,7R,8R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O7/c1-6-9-22-11-18(26-4)20(25)23(27-5,21(22)30-14(3)24)19(13(22)2)15-7-8-16-17(10-15)29-12-28-16/h6-8,10-11,13,19-21,25H,1,9,12H2,2-5H3/t13-,19+,20-,21-,22-,23+/m1/s1 |
| InChI Key | DEBQQEAOJZMAHW-MZVIBRAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5S,6S,7R,8R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/807c2d70-872f-11ee-9064-cbd0d836bfa8.jpg "2D Structure of [(1S,4R,5S,6S,7R,8R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] 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 | 99.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.99% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.51% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.32% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.07% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.79% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 162915338 |
| LOTUS | LTS0123587 |
| wikiData | Q104977048 |