Molecule

Tropinone

AlkaPlorer ID: AK016551

Synonym: ''

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

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

InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+

InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-O

PubChem CID: 698003

CAS: 532-24-1

LOTUS: LTS0132723

SuperNatural Ⅲ: SN0312797-02

NPASS: NPC308722

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Achillea atrata	Achillea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Metapochonia suchlasporia	Metapochonia	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 140.206

TPSA？: 21.51

MolLogP？: -0.605

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	MCF7	Inhibition	26.98	%	10.1016/j.ejmech.2019.05.006

AKRT ID	Reaction	Reaction Link ID
AKRT010546	CN1CCCC1CC(=O)CC(=O)O>>CN1[C@H]2CC[C@@H]1CC(=O)C2	RXN-22718
AKRT010592	CN1[C@H]2CC[C@@H]1CC(=O)C2>>CN1[C@H]2CC[C@@H]1CC(O)C2	enzymemap_3198
AKRT010593	CN1[C@H]2CC[C@@H]1CC(=O)C2>>CN1[C@H]2CC[C@@H]1C[C@@H](O)C2	TROPINONE-REDUCTASE-RXN
AKRT010594	CN1[C@H]2CC[C@@H]1CC(=O)C2>>CN1[C@H]2CC[C@@H]1C[C@H](O)C2	TROPINE-DEHYDROGENASE-RXN
AKRT010595	CN1[C@H]2CC[C@@H]1CC(O)C2>>CN1[C@H]2CC[C@@H]1CC(=O)C2	enzymemap_3198
AKRT010596	CN1[C@H]2CC[C@@H]1C[C@@H](O)C2>>CN1[C@H]2CC[C@@H]1CC(=O)C2	enzymemap_3195
AKRT010599	CN1[C@H]2CC[C@@H]1C[C@H](O)C2>>CN1[C@H]2CC[C@@H]1CC(=O)C2	enzymemap_2689
AKRT014449	C[N+]1=CCCC1CC(=O)CC(=O)O>>CN1[C@H]2CC[C@@H]1CC(=O)C2	RXN-22762