Molecule

tropine

AlkaPlorer ID: AK002734

Synonym: '', '1.alpha.H,5.alpha.H-Tropan-3.beta.-ol', 'psi-tropine', 'pseudotropanol', '8-methyl-8-azabicyclo3.2.1octan-3-ol', '3-pseudotropanol', 'pseudotropine', 'Pseudotropine', '3?-Tropanol', 'exo-8-methyl-8-azabicyclo3.2.1octan-3-ol', 'Tropanol', '?-Tropine', 'Tropine', '3alpha-Tropanol', '3beta-tropanol', '(3-endo)-8-methyl-8-azabicyclo3.2.1octan-3-ol', 'endo-8-methyl-8-azabicyclo3.2.1octan-3-ol', '1alphaH,5alphaH-tropan-3alpha-ol', 'PSEUDOTROPINE', '3.beta.-Tropanol', 'Pseudotropanol', '8-Azabicyclo3.2.1octan-3-ol, 8-methyl-, exo-', '3-Pseudotropanol', '3alpha-tropanol', '1alphaH,5alphaH-tropan-3beta-ol', 'tropanol', '(3-exo)-8-methyl-8-azabicyclo3.2.1octan-3-ol'

IUPAC Name: (1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol

Structure

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

InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8?

InChIKey: CYHOMWAPJJPNMW-DHBOJHSNSA-O

Reference

Nine new tropane alkaloids from Datura stramonium L. identified by GC/MS

PubChem CID: 11859618

LOTUS: LTS0273235

NPASS: NPC178263

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Anisodus luridus	Anisodus	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Strychnos nux-vomica	Strychnos	Loganiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hyoscyamus niger	Hyoscyamus	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Linum usitatissimum	Linum	Linaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anisodus tanguticus	Anisodus	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura stramonium	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura inoxia	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Atropa belladonna	Atropa	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura metel	Datura	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 142.22199999999998

TPSA？: 24.67

MolLogP？: -0.8131999999999995

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
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 2C9	Potency	12589.3	nM	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	Prelamin-A/C	Potency	3548.1	nM	None
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
None	No relevant target	pKa	10.06	None	10.1007/s11095-013-1232-z
None	No relevant target	pKa	10.33	None	10.1007/s11095-013-1232-z

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT010592	CN1[C@H]2CC[C@@H]1CC(=O)C2>>CN1[C@H]2CC[C@@H]1CC(O)C2	enzymemap_3198
AKRT010595	CN1[C@H]2CC[C@@H]1CC(O)C2>>CN1[C@H]2CC[C@@H]1CC(=O)C2	enzymemap_3198