(hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(propan-2-yl)butanoate
| Internal ID | 67b6c1ed-a5e7-47ad-8099-186c6c0256f3 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O |
| SMILES (Isomeric) | CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O |
| InChI | InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3 |
| InChI Key | BWQSLRZZOVFVHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27NO4 |
| Molecular Weight | 285.38 g/mol |
| Exact Mass | 285.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.40 |
| (2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aalpha)-hexahydro-1H-pyrrolizin-1-yl]methyl ester |
| [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydrox y-2-(1-hydroxyethyl)-3-methyl-butanoate |
| (2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl ester |
| CHEBI:181097 |
| 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.13% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.69% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.48% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.23% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.59% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.53% | 90.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.00% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.65% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.97% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.04% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.11% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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.
| Amsinckia tessellata |
| Cynoglossum australe |
| Cynoglossum creticum |
| Cynoglossum germanicum |
| Eupatorium fortunei |
| Heliotropium curassavicum |
| Heliotropium curassavicum var. obovatum |
| Heliotropium floridum |
| PubChem | 3454277 |
| LOTUS | LTS0206774 |
| wikiData | Q104947547 |