[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
| Internal ID | ad125dfe-e11d-4511-a5cd-b3e1d0f1cdf7 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-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/C20H31NO6/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/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3 |
| InChI Key | MVWPTZQHBOWRTF-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H31NO6 |
| Molecular Weight | 381.50 g/mol |
| Exact Mass | 381.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 1.30 |
| [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| 7-({[2-Hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methylbut-2-enoate |
![2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f114cc30-84fd-11ee-9d27-d58c225f87d1.jpg "2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-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 | 99.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.48% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.94% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.65% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.49% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.53% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.40% | 85.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.08% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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.
| Cryptantha leiocarpa |
| Echium pininana |
| Echium plantagineum |
| Lithospermum erythrorhizon |
| Symphytum officinale |
| Taiwania cryptomerioides |
| PubChem | 4581422 |
| LOTUS | LTS0272086 |
| wikiData | Q104938074 |