[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate
| Internal ID | ee10dcba-5376-4eff-adeb-9e1f0a7dbc1d |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O |
| InChI | InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3 |
| InChI Key | LHYJPODIMQKZHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO8 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.22061701 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8dd0980-8621-11ee-acbe-fffe25e488e9.jpg "2D Structure of [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-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 | 98.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.15% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 92.64% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.38% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.66% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.41% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.03% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.96% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.29% | 93.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.28% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.13% | 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.
| Cynoglossum creticum |
| Cynoglossum officinale |
| Myosotis sylvatica |
| PubChem | 78409650 |
| LOTUS | LTS0084747 |
| wikiData | Q104253304 |