(2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester
| Internal ID | 59e05c5d-f116-42e7-9058-07b4ad3265da |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O |
| SMILES (Isomeric) | CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1CCC2)O |
| InChI | InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3 |
| InChI Key | AORFDVNAPHMKAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO4 |
| Molecular Weight | 297.39 g/mol |
| Exact Mass | 297.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 1.10 |
| 488-00-6 |
| (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester |
| 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| DTXSID40964117 |
| AKOS040734856 |
| (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
![2D Structure of (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/d116bf90-815c-11ee-8f2c-210f7a517874.jpg "2D Structure of (2R)-2-Hydroxy-2-[(R)-1-methoxyethyl]-3-methylbutanoic acid [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester")
| 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 | 98.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.83% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.20% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.82% | 99.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.33% | 90.71% |
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.
| Heliotropium europaeum |
| PubChem | 10259 |
| LOTUS | LTS0094443 |
| wikiData | Q104915911 |