[(1R,5S,6R,7S)-3-acetyloxy-6-(1,3-benzodioxol-5-yl)-5-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
| Internal ID | 39ca2528-192f-4f91-8ce8-4d23868ee052 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1R,5S,6R,7S)-3-acetyloxy-6-(1,3-benzodioxol-5-yl)-5-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| SMILES (Canonical) | CC1C(C2(C(C1(C=C(C2=O)OC(=O)C)CC=C)OC(=O)C)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@]2(C([C@]1(C=C(C2=O)OC(=O)C)CC=C)OC(=O)C)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C24H26O8/c1-6-9-23-11-19(31-14(3)25)21(27)24(28-5,22(23)32-15(4)26)20(13(23)2)16-7-8-17-18(10-16)30-12-29-17/h6-8,10-11,13,20,22H,1,9,12H2,2-5H3/t13-,20+,22?,23-,24+/m0/s1 |
| InChI Key | YOJOMKQXHBDBOK-IBPQCQHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O8 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,5S,6R,7S)-3-acetyloxy-6-(1,3-benzodioxol-5-yl)-5-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e83885b0-861a-11ee-af39-dfaf0a3e4206.jpg "2D Structure of [(1R,5S,6R,7S)-3-acetyloxy-6-(1,3-benzodioxol-5-yl)-5-methoxy-7-methyl-4-oxo-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 | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.96% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.94% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.39% | 85.14% |
| CHEMBL240 | Q12809 | HERG | 84.11% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.99% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.69% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
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.
| Ocotea catharinensis |
| PubChem | 162820372 |
| LOTUS | LTS0074576 |
| wikiData | Q105351355 |