Phyto4Health

Atropine

Representations & DB's id
ChEBI: CHEBI:16684
ChEMBL: CHEMBL517712
PubChem: 174174
IUPAC: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Standard InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
Standard InChI Key: RKUNBYITZUJHSG-SPUOUPEWSA-N
SMILES: OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C

Molecular propeties
AlogP: 1.93
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 1
Rotatable bonds: 4
Number of rings: 3
Molecular Weight: 289.17
Topological polar surface area: 49.8
Number of aromatic rings: 1
Fsp3: 0.588
Number of carbons: 17

Plant sources

Part of plant Plant name Ref.
PlantDatura stramonium

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Ki0.5 nMMuscarinic acetylcholine receptor M3P20309
Ki0.25 nMMuscarinic acetylcholine receptor M1P11229
Ki1.5 nMMuscarinic acetylcholine receptor M2P08172
Ki0.34 nMMuscarinic acetylcholine receptor M4P08173
Ki0.54 nMMuscarinic acetylcholine receptor M5P08912
Others59 %Canalicular multispecific organic anion transporter 1Q92887
IC5012200 nMSolute carrier family 22 member 1O15245
Others76.5 %Solute carrier family 22 member 1O15245
Ki0.21 nMMuscarinic acetylcholine receptor M5P08912
Ki1.9 nMMuscarinic acetylcholine receptor M2P08172
Ki0.9 nMMuscarinic acetylcholine receptor M3P20309
Ki3 nMMuscarinic acetylcholine receptor M4P08173
Ki1 nMMuscarinic acetylcholine receptor M5P08912
Ki1.202 nMMuscarinic acetylcholine receptor M1P11229
Ki0.5754 nMMuscarinic acetylcholine receptor M1P11229
Ki1.39 nMMuscarinic acetylcholine receptor M4P08173
Ki2.18 nMMuscarinic acetylcholine receptor M3P20309
Ki0.922 nMMuscarinic acetylcholine receptor M1P11229
Ki1.44 nMMuscarinic acetylcholine receptor M2P08172
Ki1.47 nMMuscarinic acetylcholine receptor M5P08912