Molecule

Tropine

AlkaPlorer ID: AK319088

Synonym: None

IUPAC Name: 8-methyl-8-azabicyclo[3.2.1]octan-3-ol

SMILES: CN1C2CCC1CC(O)C2

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

InChIKey: CYHOMWAPJJPNMW-UHFFFAOYSA-N

PubChem CID: 8424

CAS: 135-97-7

LOTUS: LTS0052859

NPASS: NPC208068

COCONUT: CNP0346043.5

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Linum usitatissimum	Linum	Linaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Datura stramonium	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

Molecule Weight: 141.21399999999997

TPSA？: 23.47

MolLogP？: 0.6038999999999999

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Chlorocebus sabaeus	Vero	IC50	nan	nM	10.1021/jm981132u
Homo sapiens	Monoclonal antibody (mAb) 2E2	RBA	91000.0	None	10.1021/jm030351z
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

AKRT ID	Reaction	Reaction Link ID
AKRT004528	CC(=O)[CoA].CN1C2CCC1CC(O)C2>>CC(=O)OC1CC2CCC(C1)N2C	R06735
AKRT010519	CN1C2CCC1CC(=O)C2>>CN1C2CCC1CC(O)C2	R02832
AKRT010520	CN1C2CCC1CC(O)C2.O=C(O)C(CO)c1ccccc1>>CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2	R03563
AKRT010521	CN1C2CCC1CC(O)C2.O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)Cc1ccccc1>>CN1C2CCC1CC(OC(=O)[C@H](O)Cc1ccccc1)C2	R08432