Molecule

(S)-anabasine

AlkaPlorer ID: AK000214

Synonym: '15251-47-5', '494-52-0', 'SMR000528391', 'Anabasine', '(-)-Anabasine', '13078-04-1', 'MLS000737148', 'MLSMR', "L-3-(2'-Piperidyl)pyridine", 'Neonicotine', '34366-21-7', 'S-(-)-Anabasine'

IUPAC Name: 3-[(2R)-piperidin-2-yl]pyridine

Structure

SMILES: C1=CN=CC([C@H]2CCCCN2)=C1

InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1

InChIKey: MTXSIJUGVMTTMU-SNVBAGLBSA-N

Reference

A study of the alkaloids ofLeontice albertii

PubChem CID: 641266

CAS: 34366-21-7

LOTUS: LTS0246401

SuperNatural Ⅲ: SN0235248-02

NPASS: NPC245244

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
[Clostridium] symbiosum	Lachnoclostridium	Lachnospiraceae	Eubacteriales	Clostridia	Bacillota	None	Bacteria
Nicotiana tabacum	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Fraxinus malacophylla	Fraxinus	Oleaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anabasis aphylla	Anabasis	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sphaeranthus bullatus	Sphaeranthus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 162.23600000000002

TPSA？: 24.92

MolLogP？: 1.8962

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 2C19	Potency	5011.9	nM	None
Homo sapiens	Cytochrome P450 2C9	Potency	7943.3	nM	None
Homo sapiens	Cytochrome P450 2D6	Potency	12589.3	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	39810.7	nM	None
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	910.0	nM	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	3700.0	nM	10.1016/j.bmc.2020.115820
None	ADMET	LD50	11.0	mg.kg-1	10.1016/j.bmc.2020.115820