(3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1R,2R,4S,6R,7S,8S)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione
| Internal ID | 6e739355-53d2-4882-8d37-a2c7cf9f13b0 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1R,2R,4S,6R,7S,8S)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione |
| SMILES (Canonical) | CC1C2C(=O)C3C(O3)(C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)CNC4=O)O)C)CO |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C(=O)[C@@H]3[C@@](O3)([C@@](O2)(O[C@H]1[C@H](C)/C=C(\C)/C=C/C(=C\4/C(=O)CNC4=O)/O)C)CO |
| InChI | InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12+,17+,18-,19-,21-,22-/m1/s1 |
| InChI Key | LYJKREGDQDJIDC-KSJDODFXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H27NO8 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1R,2R,4S,6R,7S,8S)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/187fdc60-864f-11ee-823a-07b5035e8f29.jpg "2D Structure of (3E)-3-[(2E,4E,6R)-1-hydroxy-6-[(1R,2R,4S,6R,7S,8S)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]decan-8-yl]-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.07% | 92.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.52% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.66% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.63% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.27% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.10% | 91.07% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.33% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.39% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.97% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.63% | 97.79% |
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 | 163090010 |
| LOTUS | LTS0205774 |
| wikiData | Q105159377 |