| Compound Information | SONAR Target prediction |
| Name: | Choline bromide |
| Unique Identifier: | LOPAC 00756 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | BrC5H15NO |
| Molecular Weight: | 169.964 g/mol |
| X log p: | -0.467 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 0 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 1 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | [BrH-].C[N+](C)(C)CCO |
| Class: | Cholinergic |
| Action: | Substrate |
| Selectivity: | Choline acetyltransferase |
| Generic_name: | Choline |
| Chemical_iupac_name: | 2-hydroxyethyl-trimethyl-ammonium |
| Drug_type: | Experimental |
| Kegg_compound_id: | C00114 |
| Drugbank_id: | EXPT00913 |
| Melting_point: | 113 oC (Boiling point), 244-247 oC MP as chloride salt. |
| H2o_solubility: | Soluble |
| Cas_registry_number: | 62-49-7 |
| Drug_category: | ATC:N02BA03; ATC:N07AX02; Dietary supplement; Micronutrient |
| Indication: | For nutritional supplementation, also for treating dietary shortage or imbalance |
| Pharmacology: | This compound is needed for good nerve conduction throughout the CNS (central nervous system) as it is a precursor to acetylcholine (ACh). Choline is also needed for gallbladder regulation, liver function and lecithin (a key lipid) formation. Choline also aids in fat and cholesterol metabolism and prevents excessive fat build up in the liver. Choline has been used to mitigate the effects of Parkinsonism and tardive dyskinesia. Choline deficiencies may result in excessive build-up of fat in the liver, high blood pressure, gastric ulcers, kidney and liver dysfunction and stunted growth. |
| Mechanism_of_action: | Choline is a major part of the polar head group of phosphatidylcholine. Phosphatidylcholine-s role in the maintenance of cell membrane integrity is vital to all of the basic biological processes: information flow, intracellular communication and bioenergetics. Inadequate choline intake would negatively affect all these processes. Choline is also a major part of another membrane phospholipid, sphingomyelin, also important for the maintenance of cell structure and function. It is noteworthy and not surprising that choline deficiency in cell culture causes apoptosis or programmed cell death. This appears to be due to abnormalities in cell membrane phosphatidylcholine content and an increase in ceramide, a precursor, as well as a metabolite, of sphingomyelin. Ceramide accumulation, which is caused by choline deficiency, appears to activate Caspase, a type of enzyme that mediates apoptosis. Betaine or trimethylglycine is derived from choline via an oxidation reaction. Betaine is one of the factors that maintains low levels of homocysteine by resynthesizing L-methionine from homocysteine. Elevated homocysteine levels are a significant risk factor for atherosclerosis, as well as other cardiovascular and neurological disorders. Acetylcholine is one of the major neurotransmitters and requires choline for its synthesis. Adequate acetylcholine levels in the brain are believed to be protective against certain types of dementia, including Alzheimer-s disease. |
| Organisms_affected: | Humans and other mammals |
| Found: 2 active | as graph: single | with analogs | << Back 1 2 |
| Species: | 4932 |
| Condition: | LGE1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.5184±0.0196576 |
| Normalized OD Score: sc h | 1.1328±0.00585306 |
| Z-Score: | 4.5565±0.0675538 |
| p-Value: | 0.00000532944 |
| Z-Factor: | 0.522313 |
| Fitness Defect: | 12.1423 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 21 | 1 2 3 4 Next >> |
| 305 | 2-hydroxyethyl-trimethyl-azanium |
| 6209 | 2-hydroxyethyl-trimethyl-azanium chloride |
| 7902 | 2-dimethylaminoethanol |
| 8016 | 2-methylaminoethanol |
| 31255 | 2-hydroxyethyl-trimethyl-azanium hydroxide |
| 74724 | 2-hydroxyethyl-trimethyl-azanium bromide |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01503428 | 1.0000 |
| active | Cluster 1 | Additional Members: 50 | Rows returned: 13 | 1 2 3 Next >> |
| SPE01503428 | 0 |
| SPE01503692 | 0 |
| LAT007G07 | 0 |
| Prest1291 | 0 |
| LAT007H07 | 0 |
| LAT007E08 | 0 |
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