[7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
| Internal ID | d9093487-91f8-438e-98f6-9cdcc94a447c |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(C(C)C)(C(C)O)O |
| InChI | InChI=1S/C20H33NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6,12,14-17,22,25H,7-11H2,1-5H3 |
| InChI Key | YPKVTWPOGHRQRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33NO6 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f29bcf10-8679-11ee-acfa-e1147d4d9e33.jpg "2D Structure of [7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate")
| 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 | 99.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.41% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.41% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.02% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.58% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.89% | 91.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.18% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.40% | 93.04% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.33% | 95.51% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.97% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.77% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.73% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.51% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.65% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.38% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.31% | 94.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.93% | 96.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.73% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.35% | 93.00% |
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.
| Liatris punctata |
| PubChem | 137796534 |
| LOTUS | LTS0149060 |
| wikiData | Q104254245 |