2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one
| Internal ID | f1b9409f-f931-4699-b7ec-c4ba3c776ae9 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2,5-bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one |
| SMILES (Canonical) | C1C2C(OCC(C2=O)(O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | C1C2C(OCC(C2=O)(O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C20H16O7/c21-19-13-7-27-20(19,12-2-4-15-17(6-12)26-10-24-15)8-22-18(13)11-1-3-14-16(5-11)25-9-23-14/h1-6,13,18H,7-10H2 |
| InChI Key | NNFGXXXVGRYOSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/25-bis13-benzodioxol-5-yl-36-dioxabicyclo321octan-8-one.jpg "2D Structure of 2,5-Bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.27% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.38% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.38% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.58% | 95.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.41% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.94% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.10% | 80.96% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.39% | 93.40% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.10% | 89.44% |
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.
| Gmelina arborea |
| PubChem | 73830452 |
| LOTUS | LTS0171270 |
| wikiData | Q105182106 |