Anatabine
AlkaPlorer ID: AK001179
Synonym: '', '(-)-Anatabine', 'Anatabine'
IUPAC Name: 3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
Structure
SMILES: C1=CC[C@@H](C2=CC=CN=C2)NC1
InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1
InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
Reference
The alkaloid contents of sixty Nicotiana species
PubChem CID: 11388
CAS: 581-49-7
LOTUS: LTS0002359
SuperNatural Ⅲ: SN0351212-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nicotiana tabacum | Nicotiana | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 160.22
TPSA？: 24.92
MolLogP？: 1.6721999999999997
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 2A6 | IC50 | 23000.0 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | IC50 | nan | None | None |
| Homo sapiens | Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | 2650.0 | nM | 10.1016/j.bmc.2020.115820 |
| Homo sapiens | Neuronal acetylcholine receptor; alpha4/beta2 | Imax | 43.2 | % | 10.1016/j.bmc.2020.115820 |
| Homo sapiens | Neuronal acetylcholine receptor protein alpha-7 subunit | EC50 | 69700.0 | nM | 10.1016/j.bmc.2020.115820 |
| Homo sapiens | Neuronal acetylcholine receptor protein alpha-7 subunit | Imax | 113.0 | % | 10.1016/j.bmc.2020.115820 |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha4/beta2 | Ki | 249.0 | nM | 10.1016/j.bmc.2020.115820 |
| None | Unchecked | Ratio IC50 | nan | None | None |