Natural Product (NP) Details
| General Information of the NP (ID: NP4162) | |||||
|---|---|---|---|---|---|
| Name |
Choline
|
||||
| Synonyms |
choline; Choline ion; Bilineurine; Choline cation; 62-49-7; Cholinum; 2-Hydroxy-N,N,N-trimethylethanaminium; (2-Hydroxyethyl)trimethylammonium; trimethylethanolamine; N-trimethylethanolamine; Ethanaminium, 2-hydroxy-N,N,N-trimethyl-; CCRIS 5847; 2-hydroxyethyl(trimethyl)azanium; AI3-24208; UNII-N91BDP6H0X; BRN 1736748; N,N,N-trimethylethanol-ammonium; CHEBI:15354; (beta-hydroxyethyl)trimethylammonium; CHEMBL920; N91BDP6H0X; (2-hydroxyethyl)trimethylazanium; 2-hydroxy-N,N,N-trimethyl-ethanaminium; Bilineurine; Choline cation; Choline ion; Nanoveson C; Vitamin J; vitamin J; CHT; NSC402838; NCGC00015219-03; EINECS 200-535-1; 2-hydroxyethyl(trimethyl)ammonium; 1oba; 2reg; 3ppq; Choline (DCF); Choline (8CI); Spectrum_000258; 2ha3; 3r6u; Spectrum2_001938; Spectrum4_000867; Spectrum5_001579; Lopac-C-1754; bmse000285; bmse000953; bmse001003; Epitope ID:116046; SCHEMBL3142; Lopac0_000180; KBioGR_001533; KBioSS_000738; 3-04-00-00651 (Beilstein Handbook Reference); DivK1c_000107; N,N,N-trimethylethanolammonium; SPBio_001975; C[N+](C)(C)CCO; GTPL4551; DTXSID8043789; KBio1_000107; KBio2_000738; KBio2_003306; KBio2_005874; NSC6393; NINDS_000107; (2-Hydroxyethyl)trimethyl ammonium; mono-2-hydroxyethyltrimethylammonium; NSC-6393; ZINC3079337; BBL005532; BDBM50026220; STL137772; AKOS005721137; CCG-204275; DB00122; MCULE-7712564949; IDI1_000107; NCGC00015219-01; NCGC00015219-02; NCGC00015219-04; NCGC00015219-07; NCGC00015219-10; NCGC00162082-01; SBI-0050168.P003; 2-Hydroxy-N,N,N-trimethylammonium chloride; C00114; D07690; 11069-EP2269610A2; 11069-EP2269992A1; 11069-EP2270002A1; 11069-EP2270010A1; 11069-EP2272516A2; 11069-EP2272517A1; 11069-EP2272847A1; 11069-EP2272848A1; 11069-EP2275105A1; 11069-EP2277848A1; 11069-EP2277867A2; 11069-EP2280003A2; 11069-EP2281815A1; 11069-EP2284160A1; 11069-EP2284170A1; 11069-EP2284172A1; 11069-EP2289510A1; 11069-EP2289883A1; 11069-EP2289891A2; 11069-EP2289893A1; 11069-EP2295055A2; 11069-EP2295407A1; 11069-EP2295409A1; 11069-EP2295418A1; 11069-EP2295433A2; 11069-EP2298312A1; 11069-EP2298736A1; 11069-EP2298742A1; 11069-EP2298743A1; 11069-EP2298744A2; 11069-EP2298755A1; 11069-EP2298758A1; 11069-EP2298759A1; 11069-EP2298768A1; 11069-EP2298770A1; 11069-EP2301933A1; 11069-EP2301937A1; 11069-EP2305250A1; 11069-EP2305640A2; 11069-EP2305642A2; 11069-EP2305664A1; 11069-EP2305671A1; 11069-EP2305675A1; 11069-EP2305677A1; 11069-EP2305682A1; 11069-EP2308840A1; 11069-EP2308841A2; 11069-EP2308848A1; 11069-EP2308879A1; 11069-EP2311453A1; 11069-EP2311827A1; 11069-EP2311835A1; 11069-EP2311842A2; 11069-EP2314295A1; 11069-EP2314583A1; 11069-EP2314584A1; 11069-EP2314585A1; 11069-EP2314588A1; 11069-EP2314590A1; 11069-EP2314593A1; 11069-EP2316457A1; 11069-EP2316458A1; 11069-EP2316825A1; 11069-EP2316826A1; 11069-EP2316827A1; 11069-EP2316828A1; AB00053822_02; Ethanaminium, 2-hydroxy-N,N,N-trimethyl- (9CI); Q193166
Click to Show/Hide
|
||||
| Species Origin | Saccharomyces cerevisiae ... | Click to Show/Hide | |||
| Saccharomyces cerevisiae | |||||
| Disease | Asthma [ICD-11: CA23] | Phase 3 | [1] | ||
| Structure |
|
Click to Download Mol2D MOL |
|||
| ADMET Property |
Absporption
Caco-2 Permeability
-4.969
MDCK Permeability
-4.712
PAMPA
-
HIA
+
Distribution
VDss
0.057
PPB
9.2%
BBB
++
Metabolism
CYP1A2 inhibitor
- - -
CYP1A2 substrate
- - -
CYP2C19 inhibitor
- - -
CYP2C19 substrate
++
CYP2C9 inhibitor
- - -
CYP2C9 substrate
- - -
CYP2D6 inhibitor
- - -
CYP2D6 substrate
+++
CYP3A4 inhibitor
- - -
CYP3A4 substrate
- - -
CYP2B6 inhibitor
- - -
CYP2B6 substrate
- - -
CYP2C8 inhibitor
- - -
HLM Stability
- -
Excretion
CLplasma
10.148
T1/2
2.619
Toxicity
DILI
- - -
Rat Oral Acute Toxicity
+
FDAMDD
++
Respiratory
+++
Human Hepatotoxicity
- - -
Ototoxicity
- -
Drug-induced Nephrotoxicity
- -
Drug-induced Neurotoxicity
++
Hematotoxicity
- - -
Genotoxicity
- -
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
Click to Show/Hide
|
||||
| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C5H14NO+
|
||||
| PubChem CID | |||||
| Canonical SMILES |
C[N+](C)(C)CCO
|
||||
| InChI |
1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
|
||||
| InChIKey |
OEYIOHPDSNJKLS-UHFFFAOYSA-N
|
||||
| CAS Number |
CAS 62-49-7
|
||||
| ChEBI ID | |||||
| Herb ID | |||||
| SymMap ID | |||||
| TCMSP ID | |||||
| TTD Drug ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
|---|---|---|---|---|---|---|
| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Aspirin | Pain | Click to Show/Hide the Molecular Data of This Drug | ||||
| Achieving Therapeutic Synergy | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
|
|||||
| In-vivo Model | Eight-week-old male mice were induced of carrageenan paw edema. | |||||
| Experimental
Result(s) |
Combined choline and aspirin therapy represented a significant synergistic interaction in attenuating acute inflammatory response. | |||||
| Target and Pathway | ||||
|---|---|---|---|---|
| Target(s) | Neuronal acetylcholine receptor alpha-2 (CHRNA2) | Molecule Info | [3] | |
| KEGG Pathway | Neuroactive ligand-receptor interaction | Click to Show/Hide | ||
| Panther Pathway | Nicotinic acetylcholine receptor signaling pathway | Click to Show/Hide | ||
| Reactome | Highly calcium permeable postsynaptic nicotinic acetylcholine receptors | Click to Show/Hide | ||
| 2 | Highly calcium permeable nicotinic acetylcholine receptors | |||
| WikiPathways | Neurotransmitter Receptor Binding And Downstream Transmission In The Postsynaptic Cell | Click to Show/Hide | ||
