[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
| Internal ID | e9db4c08-1144-458f-b876-38b03191929f |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O |
| InChI | InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3 |
| InChI Key | HRSGCYGUWHGOPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31NO7 |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | -0.10 |
| [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
![2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3414ea90-82cc-11ee-8fc1-57cb773bc893.jpg "2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-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 | 98.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.20% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.46% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.83% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.24% | 94.97% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.00% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.98% | 100.00% |
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.
| Cynoglossum creticum |
| Echium humile subsp. pycnanthum |
| Echium pininana |
| Echium plantagineum |
| Heliotropium supinum |
| Lithospermum erythrorhizon |
| Symphytum officinale |
| Symphytum tuberosum |
| PubChem | 10627 |
| LOTUS | LTS0243229 |
| wikiData | Q105032818 |