[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
| Internal ID | 62e78fda-8148-4dd6-9846-fc1c0c62ec75 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO |
| InChI | InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5+/t14-,15-,16-/m1/s1 |
| InChI Key | YMUQRQKYYOWGPN-WFWPSDGHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H27NO5 |
| Molecular Weight | 337.40 g/mol |
| Exact Mass | 337.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 1.80 |
| 136173-26-7 |
![2D Structure of [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0e6eb5c0-85b9-11ee-86e0-0362a29148b2.jpg "2D Structure of [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.20% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.94% | 93.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.75% | 95.51% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.63% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.59% | 91.19% |
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.
| Delairea odorata |
| Senecio chrysocoma |
| Senecio faberi |
| Senecio macedonicus |
| Senecio ovatus subsp. stabianus |
| PubChem | 12315334 |
| LOTUS | LTS0083304 |
| wikiData | Q104376003 |