Acetylcholine

Representations & DB's id
ChEBI:	CHEBI:15355
ChEMBL:	CHEMBL667
PubChem:	187
IUPAC:	2-acetyloxyethyl(trimethyl)azanium
Standard InChI:	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Standard InChI Key:	OIPILFWXSMYKGL-UHFFFAOYSA-N
SMILES:	CC(=O)OCC[N+](C)(C)C

Molecular propeties
AlogP:	0.26
Hydrogen bonds acceptors:	2
Hydrogen bonds donors:	0
Rotatable bonds:	3
Number of rings:	0
Molecular Weight:	146.12
Topological polar surface area:	26.3
Number of aromatic rings:	0
Fsp3:	0.857
Number of carbons:	7

Plant sources

Part of plant	Plant name	Ref.
Plant	Capsella bursa-pastoris

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
EC50	5000 nM	Acetylcholine receptor protein delta chain	P02718
EC50	4000 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	3981.07 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	4000 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	3981.07 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
Ki	13489.63 nM	Muscarinic acetylcholine receptor M1	P11229
Ki	158.49 nM	Muscarinic acetylcholine receptor M2	P08172
Ki	7079.46 nM	Muscarinic acetylcholine receptor M3	P20309
Ki	8511.38 nM	Muscarinic acetylcholine receptor M4	P08173
Ki	9772.37 nM	Muscarinic acetylcholine receptor M5	P08912
EC50	144000 nM	Neuronal acetylcholine receptor subunit alpha-3	P32297
EC50	70000 nM	Neuronal acetylcholine receptor protein alpha-4 subunit	P43681
EC50	70794.58 nM	Neuronal acetylcholine receptor protein alpha-4 subunit	P43681
EC50	144543.98 nM	Neuronal acetylcholine receptor subunit alpha-3	P32297
EC50	83000 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	83176.38 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	220 nM	Muscarinic acetylcholine receptor M2	P08172
EC50	3.2 nM	Muscarinic acetylcholine receptor M3	P20309
EC50	10 nM	Muscarinic acetylcholine receptor M4	P08173
EC50	1.2 nM	Muscarinic acetylcholine receptor M5	P08912
EC50	1.1 nM	Muscarinic acetylcholine receptor M1	P11229
Potency	25118.9 nM	Survival motor neuron protein	Q16637
EC50	87000 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	69000 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
Ki	7943.28 nM	Neuronal acetylcholine receptor protein alpha-7 subunit	P36544
EC50	1.1 nM	Muscarinic acetylcholine receptor M1	P11229
EC50	1.2 nM	Muscarinic acetylcholine receptor M5	P08912
EC50	3.2 nM	Muscarinic acetylcholine receptor M3	P20309
EC50	10 nM	Muscarinic acetylcholine receptor M4	P08173
EC50	220 nM	Muscarinic acetylcholine receptor M2	P08172
EC50	100000 nM	Muscarinic acetylcholine receptor M1	P11229
Ki	12589.25 nM	Muscarinic acetylcholine receptor M1	P11229
Kd	17378.01 nM	Muscarinic acetylcholine receptor M1	P11229
EC50	371.54 nM	Muscarinic acetylcholine receptor M1	P11229
Kd	17378.01 nM	Muscarinic acetylcholine receptor M1	P11229
EC50	25.9 nM	Muscarinic acetylcholine receptor M1	P11229
EC50	7 nM	Muscarinic acetylcholine receptor M2	P08172
EC50	205 nM	Muscarinic acetylcholine receptor M3	P20309
EC50	48.8 nM	Muscarinic acetylcholine receptor M4	P08173
EC50	19.1 nM	Muscarinic acetylcholine receptor M5	P08912

Acetylcholine

Representations & DB's id

Molecular propeties

Plant sources

In vitro data