Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester
| Internal ID | 882726d7-4216-423f-8d83-8cebd50bc777 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3 |
| InChI Key | VBLBKKUAYMFOAG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H29NO4 |
| Molecular Weight | 299.41 g/mol |
| Exact Mass | 299.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.70 |
| 68385-70-6 |
| Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester |
| 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| DTXSID30987936 |
| AKOS040734532 |
| 82398-74-1 |
| (Hexahydro-1H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylpentanoate |
| 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 | 99.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.35% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.07% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.39% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.00% | 96.47% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.95% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.88% | 97.50% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.46% | 92.68% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.37% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 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.
| Anchusa officinalis |
| Heliotropium circinatum |
| Heliotropium curassavicum |
| Heliotropium curassavicum var. obovatum |
| PubChem | 155104 |
| LOTUS | LTS0119370 |
| wikiData | Q82976308 |