Molecule

atropine

AlkaPlorer ID: AK003833

Synonym: '', 'L-Hyoscyamine', '3(S)-endo-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo3.2.1oct-3-yl ester', '(+-)-atropine', '(3-endo)-8-methyl-8-azabicyclo3.2.1oct-3-yl tropate', 'dl-Hyoscyamine', 'l-hyoscyamine', '8-methyl-8-azabicyclo3.2.1oct-3-yl tropate', 'MLS002222283', 'dl-tropyltropate', '(S)-(-)-hyoscyamine', 'MLS002153877', '(+,-)-tropyl tropate', 'hyoscyamine', 'Atropine', 'Duboisine', '(-)-hyoscyamine', '8-methyl-8-azabicyclo3.2.1oct-3-yl 3-hydroxy-2-phenylpropanoate', 'Atropine sulfate monohydrate', '(S)-atropine', 'Hyoscyamine', 'atropina', 'Atropin', '(-)-Hyoscyamine', 'Daturine', '(+-)-hyoscyamine', 'tropine, (-)-tropate', 'tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate', 'tropine tropate', '(-)-atropine', 'SMR001233231', '(1S,5R)-8-methyl-8-azabicyclo3.2.1oct-3-yl 3-hydroxy-2-phenyl-propanoate', 'L-Tropine tropate', 'L-Hyoscyamin'

IUPAC Name: [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

Structure

SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)C1=CC=CC=C1)C2

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/p+1/t13-,14+,15?,16-/m0/s1

InChIKey: RKUNBYITZUJHSG-QXULXFAOSA-O

Reference

Enantiomeric separation of atropine in Scopolia extract and Scopolia Rhizome by capillary electrophoresis using cyclodextrins as chiral selectors

PubChem CID: 6542157

CAS: 5908-99-6

LOTUS: LTS0057506

NPASS: NPC169485

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Scopolia carniolica	Scopolia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hyoscyamus niger	Hyoscyamus	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Scopolia parviflora	Scopolia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Linum usitatissimum	Linum	Linaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura stramonium	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lycium barbarum	Lycium	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Atropa belladonna	Atropa	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Scopolia japonica	Scopolia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lycium chinense	Lycium	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura metel	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 290.38300000000004

TPSA？: 50.97

MolLogP？: 0.5138000000000009

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus anthracis	Anthrax lethal factor	Potency	12589.3	nM	None
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Histone acetyltransferase GCN5	Potency	11220.2	nM	None
Homo sapiens	Nuclear factor NF-kappa-B p105 subunit	Potency	4466.8	nM	None
Homo sapiens	Nuclear factor NF-kappa-B p105 subunit	Potency	10000.0	nM	None
Homo sapiens	Runt-related transcription factor 1/Core-binding factor subunit beta	Potency	35481.3	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	39810.7	nM	None
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Potency	1.1	nM	None
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Potency	4.0	nM	None
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Potency	10.0	nM	None
Rattus norvegicus	Muscarinic acetylcholine receptor M1	Potency	11.2	nM	None