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name Structure Reference Source Properties Activities Metabolism

Acetylcholine(1+); Iodide

AlkaPlorer ID: AK283037

Synonym: None

IUPAC Name: 2-acetyloxyethyl(trimethyl)azanium

Structure

SMILES: CC(=O)OCC[N+](C)(C)C

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InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

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InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 146.21

TPSA？: 26.3

MolLogP？: 0.2557

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Muscarinic acetylcholine receptor M3 Contraction 50.0 % 10.1016/j.bmcl.2004.04.042
Gallus gallus Neuronal acetylcholine receptor subunit alpha-4 T1/2 0.0001 hr 10.1016/j.bmcl.2007.12.002
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase Drug degradation 1.46 10'-8mol/min 10.1021/jm00224a019
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-3 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Butyrylcholinesterase Drug degradation 6.57 10'-8mol/min 10.1021/jm00224a019
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DNA polymerase kappa Potency 33587.5 nM None
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor Ki nan None 10.1016/j.bmcl.2012.05.048
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A Relaxation 50.0 % 10.1016/j.bmcl.2004.04.042
Homo sapiens Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Fibrinogen C domain-containing protein 1 IC50 10000000.0 nM None
Homo sapiens Fibrinogen C domain-containing protein 1 Ratio 0.2 None None
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glycine receptor subunit alpha-1 EC50 nan None 10.1021/jm070574f
Homo sapiens HEK293 Decay-time constant 202.53 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 257.74 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 422.02 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 467.84 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 495.98 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 508.74 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 509.96 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 543.11 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HEK293 Decay-time constant 547.88 ms 10.1016/j.bmcl.2004.01.004
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None 10.1016/j.bmcl.2012.05.048
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Liver microsomes CLH nan None 10.1016/j.bmcl.2012.05.048
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 3.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 Bmax 88.35 % 10.1021/jm500556a
Homo sapiens Muscarinic acetylcholine receptor M1 Bmax 95.43 % 10.1021/jm500556a
Homo sapiens Muscarinic acetylcholine receptor M1 Bmax 98.3 % 10.1021/jm500556a
Homo sapiens Muscarinic acetylcholine receptor M1 Bmax 98.61 % 10.1021/jm500556a
Homo sapiens Muscarinic acetylcholine receptor M1 Bmax 100.43 % 10.1021/jm500556a
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 1.1 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 1.1 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 25.9 nM 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 46.77 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 47.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 190.55 nM 10.1021/acs.jnatprod.2c01079
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 371.54 nM 10.1021/jm500860w
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 616.6 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 620.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 20000.0 nM 10.1021/jm0102405
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 27000.0 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 27000.0 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M1 EC50 100000.0 nM 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M1 Efficacy 100.0 % 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M1 Efficacy 102.0 % 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M1 Emax 99.9 % 10.1021/acs.jmedchem.8b01822
Homo sapiens Muscarinic acetylcholine receptor M1 Emax 100.0 % 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M1 Emax 100.0 % 10.1021/jm500860w
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 134.9 nM 10.1021/acs.jmedchem.8b01822
Homo sapiens Muscarinic acetylcholine receptor M1 Kd 17378.01 nM 10.1021/jm500860w
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 5800.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 12589.25 nM 10.1021/jm500860w
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 13489.63 nM 10.1016/j.bmcl.2007.11.073
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 22908.68 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 Ki 23000.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M1 Smax 550.0 % 10.1021/jm0102405
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 22.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 460.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 4604.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 4837.3 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 Activity nan None 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 7.0 nM 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 12.59 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 13.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 48.98 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 49.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 56.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 165.96 nM 10.1021/acs.jnatprod.2c01079
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 220.0 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 220.0 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 510.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 512.86 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 1900.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 EC50 1905.46 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 Efficacy 99.3 % 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M2 Efficacy 102.0 % 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M2 Emax 92.0 % 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 Emax 100.0 % 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 158.49 nM 10.1016/j.bmcl.2007.11.073
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 380.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 380.19 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M2 Ki 390.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 3.2 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 3.2 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 22.91 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 23.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 205.0 nM 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 239.88 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 240.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 EC50 501.19 nM 10.1021/acs.jnatprod.2c01079
Homo sapiens Muscarinic acetylcholine receptor M3 Efficacy 100.0 % 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M3 Efficacy 117.0 % 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M3 Emax 100.0 % 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 4700.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 6760.83 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 6800.0 nM 10.1021/acs.jmedchem.7b01113
Homo sapiens Muscarinic acetylcholine receptor M3 Ki 7079.46 nM 10.1016/j.bmcl.2007.11.073
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 10.0 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 10.0 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 43.0 nM 10.1021/acsmedchemlett.9b00106
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 48.8 nM 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 57.0 nM 10.1021/acsmedchemlett.9b00106
Homo sapiens Muscarinic acetylcholine receptor M4 EC50 134.9 nM 10.1021/acs.jnatprod.2c01079
Homo sapiens Muscarinic acetylcholine receptor M4 Efficacy 93.4 % 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M4 Efficacy 110.3 % 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M4 Emax 99.1 % 10.1021/acsmedchemlett.9b00106
Homo sapiens Muscarinic acetylcholine receptor M4 Emax 100.0 % 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M4 Ki 8511.38 nM 10.1016/j.bmcl.2007.11.073
Homo sapiens Muscarinic acetylcholine receptor M5 EC50 1.2 nM 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M5 EC50 1.2 nM 10.1021/jm100697g
Homo sapiens Muscarinic acetylcholine receptor M5 EC50 19.1 nM 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M5 EC50 147.91 nM 10.1021/acs.jnatprod.2c01079
Homo sapiens Muscarinic acetylcholine receptor M5 EC50 630.0 nM 10.1021/jm0102405
Homo sapiens Muscarinic acetylcholine receptor M5 Efficacy 97.3 % 10.1016/j.bmcl.2015.02.012
Homo sapiens Muscarinic acetylcholine receptor M5 Efficacy 110.0 % 10.1016/j.bmcl.2015.08.011
Homo sapiens Muscarinic acetylcholine receptor M5 Emax 100.0 % 10.1016/j.bmcl.2012.05.048
Homo sapiens Muscarinic acetylcholine receptor M5 Ki 9772.37 nM 10.1016/j.bmcl.2007.11.073
Homo sapiens Muscarinic acetylcholine receptor M5 Smax 99.0 % 10.1021/jm0102405
Homo sapiens Neurokinin 1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta2 EC50 443000.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta2 Rmax 150.0 % 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 Activity 3.2 uM 10.1021/jm000949w
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 Activity nan None 10.1016/j.ejmech.2019.111618
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 19000.0 nM 10.1016/j.bmcl.2008.11.011
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 19952.62 nM 10.1016/j.bmcl.2008.11.011
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 30000.0 nM 10.1021/jm970377o
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 127000.0 nM 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 144000.0 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 EC50 144543.98 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor; alpha3/beta4 Rmax 100.0 % 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Activation 100.0 % 10.1016/j.bmcl.2004.01.004
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Activity 0.32 uM 10.1021/jm000949w
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Activity nan None 10.1016/j.ejmech.2019.111618
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 1.7 nM 10.1021/jm401937a
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 73.0 nM 10.1021/jm401937a
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 400.0 nM 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 1000.0 nM 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 1000.0 nM 10.1021/jm3011299
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 1600.0 nM 10.1021/jm301409f
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 70000.0 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 70794.58 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 100000.0 nM 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 EC50 100000.0 nM 10.1021/jm3011299
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Imax 33.0 % 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Imax 67.0 % 10.1021/acs.jmedchem.5b00904
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 Rmax 172.0 % 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 7288.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 3981.07 nM 10.1021/jm070574f
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 4000.0 nM 10.1021/jm070574f
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 69000.0 nM 10.1021/ml100125f
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 83000.0 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 83176.38 nM 10.1021/jm701625v
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 87000.0 nM 10.1021/ml100125f
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 155000.0 nM 10.1021/jm970377o
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 180000.0 nM 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit EC50 230000.0 nM 10.1016/s0960-894x(00)00670-3
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit Ki 501.19 nM 10.1016/j.bmc.2012.06.054
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit Ki 7943.28 nM 10.1016/j.bmc.2011.08.028
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit Rmax 97.0 % 10.1021/jm040219e
Homo sapiens Neuronal acetylcholine receptor subunit alpha-3 Rmax 100.0 % 10.1021/jm040219e
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neurotensin receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 29000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 150.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor EC50 nan None 10.1021/jm070574f
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Survival motor neuron protein Potency 25118.9 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 340.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Lymnaea stagnalis Acetylcholine-binding protein Ki 3162.28 nM 10.1021/jm801400g
Lymnaea stagnalis Acetylcholine-binding protein Ki 6309.57 nM 10.1016/j.bmc.2011.08.028
Lymnaea stagnalis Acetylcholine-binding protein Ki nan None 10.1021/jm301409f
Mus musculus Mus musculus Activity nan None 10.1016/j.ejmech.2020.112265
Mus musculus Neuronal acetylcholine receptor protein alpha-7 subunit Efficacy 100.0 % 10.1016/s0960-894x(00)00670-3
Mus musculus RAW264.7 Activity nan None 10.1016/j.bmc.2022.116811
Mus musculus Solute carrier family 22 member 5 Activity 34.2 % 10.1124/mol.59.2.358
Oryctolagus cuniculus Oryctolagus cuniculus Relaxation 32.2 % 10.1016/j.bmcl.2004.04.042
Oryctolagus cuniculus Oryctolagus cuniculus Relaxation 65.9 % 10.1016/j.bmcl.2004.04.042
Periplaneta americana Nicotinic acetylcholine receptor alpha8 subunit EC50 11481.54 nM 10.1584/jpestics.31.35
Periplaneta americana Periplaneta americana pMLD nan None 10.1584/jpestics.31.35
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Aorta IC50 1000.0 nM 10.1016/j.bmc.2011.05.019
Rattus norvegicus Aorta IC50 1000.0 nM 10.1016/j.bmc.2012.04.013
Rattus norvegicus Cortex Activity 1.64 pM 10.1016/j.bmc.2008.06.053
Rattus norvegicus Cortex Activity 268.0 % 10.1016/j.bmc.2008.06.053
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Muscarinic acetylcholine receptor IC50 12.0 nM 10.1021/jm00085a016
Rattus norvegicus Muscarinic acetylcholine receptor IC50 12.0 nM 10.1021/jm00091a007
Rattus norvegicus Muscarinic acetylcholine receptor IC50 12.0 nM 10.1021/jm00113a009
Rattus norvegicus Muscarinic acetylcholine receptor IC50 24000.0 nM 10.1021/jm00085a016
Rattus norvegicus Muscarinic acetylcholine receptor IC50 24000.0 nM 10.1021/jm00091a007
Rattus norvegicus Muscarinic acetylcholine receptor IC50 24000.0 nM 10.1021/jm00113a009
Rattus norvegicus Muscarinic acetylcholine receptor Ki 85.0 nM 10.1016/j.bmcl.2007.12.075
Rattus norvegicus Muscarinic acetylcholine receptor Ratio 2000.0 None 10.1021/jm00085a016
Rattus norvegicus Muscarinic acetylcholine receptor Ratio 2000.0 None 10.1021/jm00091a007
Rattus norvegicus Muscarinic acetylcholine receptor Ratio 2000.0 None 10.1021/jm00113a009
Rattus norvegicus Muscarinic acetylcholine receptor M1 Activity 1.6 pmol 10.1016/j.bmc.2009.06.032
Rattus norvegicus Muscarinic acetylcholine receptor M4 EC100 10.0 uM 10.1038/nchembio.2007.55
Rattus norvegicus Muscarinic acetylcholine receptor M4 EC20 15.0 nM 10.1038/nchembio.2007.55
Rattus norvegicus Neuronal acetylcholine receptor EC50 40000.0 nM 10.1021/jm970377o
Rattus norvegicus Neuronal acetylcholine receptor Enhancement 73.0 % 10.1021/jm00147a021
Rattus norvegicus Neuronal acetylcholine receptor Ki 43.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor Mean enhancement of binding nan None 10.1021/jm00147a021
Rattus norvegicus Neuronal acetylcholine receptor; alpha2/beta2 Ki 11.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta2 EC50 nan None 10.1021/acs.jnatprod.8b00062
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta2 Ki 41.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 EC50 7943.28 nM 10.1021/jm070574f
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 EC50 7943.28 nM 10.1021/jm701625v
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 EC50 8700.0 nM 10.1021/jm070574f
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 EC50 8900.0 nM 10.1021/jm701625v
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 EC50 217000.0 nM 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 616.6 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 616.6 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 620.0 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 620.0 nM 10.1021/jm1006148
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 620.0 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 820.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Ki 881.0 nM 10.1021/jm040881a
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Max 100.0 % 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Activity 242.0 % 10.1016/j.bmc.2020.115820
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 EC50 24000.0 nM 10.1021/acs.jnatprod.8b00062
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 EC50 87000.0 nM 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 EC50 270000.0 nM 10.1021/jm970377o
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 7.6 nM 10.1021/jm040881a
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 33.0 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 33.0 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 33.11 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 33.11 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 37.7 nM 10.1021/jm1006148
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 39.0 nM 10.1016/j.bmcl.2007.12.075
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 45.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Max 95.0 % 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 EC50 19000.0 nM 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Ki 57.54 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Ki 57.54 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Ki 58.0 nM 10.1016/j.ejmech.2015.07.024
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Ki 58.0 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Ki 83.0 nM 10.1016/j.bmcl.2003.09.105
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Max 98.0 % 10.1016/j.bmcl.2004.02.007
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Activity 50.0 uM 10.1021/jm000949w
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 3120.0 nM 10.1021/jm300247y
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 110000.0 nM 10.1021/acs.jnatprod.8b00062
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 127600.0 nM 10.1016/j.ejmech.2015.03.025
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 205300.0 nM 10.1016/j.bmcl.2015.05.094
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 208929.61 nM 10.1016/j.bmcl.2015.05.094
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Emax 110.0 % 10.1021/jm300247y
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Ki 3509.0 nM 10.1016/j.bmcl.2007.12.075
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Ki 25000.0 nM 10.1016/j.bmcl.2013.09.023
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Ki 169824.37 nM 10.1021/jm301409f
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Ki 170000.0 nM 10.1021/jm301409f
Rattus norvegicus Rattus norvegicus Activity 0.1 uM 10.1021/jm000949w
Rattus norvegicus Rattus norvegicus Activity 42.3 % 10.1021/jm800249j
Rattus norvegicus Rattus norvegicus Activity 59.5 % 10.1021/np50111a011
Rattus norvegicus Rattus norvegicus Activity 88.43 mN 10.1016/j.bmcl.2023.129311
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmcl.2023.129311
Rattus norvegicus Rattus norvegicus BP -31.0 mmHg 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus BP -25.0 mmHg 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus dP/dt -4451.0 mmHg s-1 10.1021/jm991004l
Rattus norvegicus Rattus norvegicus Heart rate -27.0 beats min-1 10.1021/jm991004l
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Activity nan None 10.1021/jm301656h
Rattus norvegicus Serotonin 3a (5-HT3a) receptor EC50 nan None 10.1021/acs.jnatprod.8b00062
Rattus norvegicus Solute carrier family 22 member 1 Km 46800.0 nM 10.1016/0014-5793(96)01030-7
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 17.96 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.28 % 10.6019/CHEMBL4495565
Torpedo californica Acetylcholine receptor protein delta chain EC50 5000.0 nM 10.1021/jm970377o
Torpedo californica Acetylcholine receptor protein delta chain Kd1 0.12 uM 10.1016/S0960-894X(96)00429-5
Torpedo californica Acetylcholine receptor protein delta chain Kd1 0.18 uM 10.1016/S0960-894X(96)00429-5
Torpedo californica Acetylcholine receptor protein delta chain Kd2 2.3 uM 10.1016/S0960-894X(96)00429-5
Torpedo californica Acetylcholine receptor protein delta chain Kd2 3.0 uM 10.1016/S0960-894X(96)00429-5
None ADMET Acid hydrolysis 0.22 mol/mol 10.1021/jm00012a023
None ADMET Activity 2.8 M-1 s-1 10.1021/jm00378a020
None ADMET Binding energy 11.1 kCal mol-1 10.1021/jm00378a021
None ADMET k cat 1.6 s-1 10.1021/jm00378a020
None ADMET Km 330000.0 nM 10.1021/jm00378a020
None ADMET LD50 13800.0 umol.kg-1 10.1021/jm040881a
None ADMET Ratio 0.48 None 10.1021/jm00378a020
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None No relevant target Drug degradation 1.19 10'-8mol/min 10.1021/jm00224a019
None No relevant target log K nan None 10.1584/jpestics.31.35
None Unchecked Concentration 1.0 uM 10.1021/jm00147a032
None Unchecked EC50 19952.62 nM 10.1584/jpestics.27.374
None Unchecked EC50 20000.0 nM 10.1021/jm040219e
None Unchecked EC50 50000.0 nM 10.1021/jm201060r
None Unchecked EC50 68000.0 nM 10.1021/jm040219e
None Unchecked EC50 81000.0 nM 10.1021/jm070574f
None Unchecked EC50 81283.05 nM 10.1021/jm070574f
None Unchecked EC50 83000.0 nM 10.1021/jm040219e
None Unchecked EC50 203000.0 nM 10.1021/jm040219e
None Unchecked EC50 257039.58 nM 10.1021/jm070574f
None Unchecked EC50 260000.0 nM 10.1021/jm070574f
None Unchecked EC50 1500000.0 nM 10.1021/jm070574f
None Unchecked EC50 1584893.19 nM 10.1021/jm070574f
None Unchecked EC50 3890451.45 nM 10.1021/jm070574f
None Unchecked EC50 3900000.0 nM 10.1021/jm070574f
None Unchecked EC50 30000000.0 nM 10.1021/jm070574f
None Unchecked EC50 31622776.6 nM 10.1021/jm070574f
None Unchecked EC50 nan None 10.1021/jm070574f
None Unchecked Imax 1.0 % 10.1584/jpestics.27.374
None Unchecked Ki 180.0 nM 10.1016/j.bmcl.2003.09.105
None Unchecked Ki 50118.72 nM 10.1016/j.bmc.2011.08.028
None Unchecked Ratio 2.0 None 10.1016/j.bmcl.2003.09.105
None Unchecked Ratio 16.0 None 10.1016/j.bmcl.2003.09.105
None Unchecked Ratio 19.0 None 10.1016/j.bmcl.2003.09.105
None Unchecked Ratio 20.0 None 10.1016/j.bmcl.2003.09.105
None Unchecked Ratio EC50 50.0 None 10.1021/jm301409f
None Unchecked Ratio Ki 2.0 None 10.1021/jm301409f
None Unchecked Ratio Ki 19.0 None 10.1021/jm301409f

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004183 CC(=O)OCC[N+](C)(C)C>>CC(=O)O R01026
AKRT004184 CC(=O)OCC[N+](C)(C)C>>CC(=O)O.C[N+](C)(C)CCO None
AKRT004185 CC(=O)OCC[N+](C)(C)C>>CC(=O)[32S].C[N+](C)(C)CCO None
AKRT004186 CC(=O)OCC[N+](C)(C)C>>C[N+](C)(C)CCO R01026
AKRT004394 CC(=O)[32S].C[N+](C)(C)CCO>>CC(=O)OCC[N+](C)(C)C None
AKRT004585 CC(=O)[CoA].C[N+](C)(C)CCO>>CC(=O)OCC[N+](C)(C)C R01023