[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
| Internal ID | 2d375451-a2a9-487d-9ca2-f5cef653777c |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-] |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)[O-] |
| InChI | InChI=1S/C18H27NO6/c1-4-12(3)17(21)25-15-7-9-19(23)8-6-14(16(15)19)11-24-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-,19?/m1/s1 |
| InChI Key | MUIDVKVQYZTVRF-SSUMPPNJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO6 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ba8ce4a0-8654-11ee-97f4-45779224defc.jpg "2D Structure of [(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (Z)-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 | 97.20% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.78% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.85% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.73% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.06% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.48% | 91.24% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.58% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.57% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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.
| Caucasalia macrophylla |
| Delairea odorata |
| Senecio franchetii |
| PubChem | 102132276 |
| LOTUS | LTS0197081 |
| wikiData | Q105172397 |