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(+-)-Anabasine

PubChem CID: 2181

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Compound Synonyms 3-(piperidin-2-yl)pyridine, 13078-04-1, Anabasine, (+/-)-Anabasine, 3-piperidin-2-ylpyridine, (+-)-Anabasine, DL-Anabasine, (R,S)-ANABASINE, 2-Pyridin-3-ylpiperidine, Pyridine, 3-(2-piperidinyl)-, (+/-)Anabasine, 40774-73-0, (+/-) Anabasine, MFCD00006370, 2-(3-Pyridyl)piperidine, 2-(3-Pyridinyl)piperidine, CHEMBL280963, CHEBI:28986, ( inverted exclamation markA) Anabasine, 1,2,3,4,5,6-Hexahydro-[2,3']Bipyridinyl, 3-[(2RS)-Piperidin-2-yl]pyridine ((RS)-Anabasine), 3-(2-piperidyl)pyridine, MLS000737148, 2-(3-Pyridinyl)piperidine #, SR-01000765740, () Anabasine, Spectrum_000023, Anabasine, (+/-), Anabasine, >=97%, SpecPlus_000616, (.+/-.)-Anabasine, Prestwick0_000669, Prestwick1_000669, Prestwick2_000669, Spectrum2_001792, Spectrum3_001356, Spectrum4_000071, Spectrum4_001899, Spectrum5_000558, 2-(3-PYRIDYL)PIPERIDINE/(-)-ANABASINE, BSPBio_003171, KBioGR_000621, KBioGR_002463, KBioSS_000383, DivK1c_006712, SCHEMBL117530, 2-(pyridin-3-yl)-piperidine, SPBio_001743, SPBio_002658, KBio1_001656, KBio2_000383, KBio2_002951, KBio2_005519, KBio3_002391, DTXSID50859409, HMS1570E19, HMS2269F13, rac.-2-(pyridin-3-yl)piperidine, ALBB-006068, BDBM50026461, PDSP1_000171, PDSP2_000170, STK028316, AKOS000276953, AKOS016050677, PYRIDINE,3-(2-PIPERIDINYL)-, AB00736, AB07621, AB49757, CCG-208545, FA17897, HY-W052144, PS-4547, SDCCGMLS-0066614.P001, SMP2_000070, NCGC00017173-02, NCGC00163365-01, AC-10023, SMR000528391, SY062144, DB-008085, DB-015784, CS-0044923, NS00010643, (+/-)-Anabasine, >=90% (TLC), liquid, EN300-95113, C06180, N10845, Q419308, SR-01000765740-4, BRD-A24284985-001-09-9, BRD-A24284985-003-03-8, E48D8A38-D352-4AA3-BCCF-B14E46A0556C, F2158-0913, (R,S)-3-(2-Piperidinyl)pyridine, (+/-)-Anabasine, 1,2,3,4,5,6-Hexahydro-[2,3']bipyridinyl, Neonicotine
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 24.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCCCC2)CC1
Np Classifier Class Piperidine alkaloids, Pyridine alkaloids
Deep Smiles CCCCNC6))ccccnc6
Heavy Atom Count 12.0
Description Anabasine is a nicotinic receptor agonist toxin and Cholinesterase inhibitor which acts upon the nicotinic acetylcholine receptors. Anabasine is an unstable yellow liquid which is succeptable to light, heat and moisture. It's decomposition products include Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases and carbon dioxide. Anabasine is a pyridine alkaloid found in the stem of the (Nicotiana glauca) plant, a close relative of (Nicotiana tabacum) the common tobacco plant. Anabasine is a metabolite of nicotine which can be used as an indicator of a person's exposure to tobbacco smoke. A piperidine botanical insecticide. [HMDB]
Scaffold Graph Node Level C1CCC(C2CCCNC2)NC1
Isotope Atom Count 0.0
Molecular Complexity 136.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q05941, P43681, P36544, Q16637, P06746, P39748, P63092, A9XFY4, Q7YWJ9, P0DTD1, n.a.
Iupac Name 3-piperidin-2-ylpyridine
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT410, NPT93, NPT59
Xlogp 1.0
Superclass Alkaloids and derivatives
Gsk 4 400 Rule True
Molecular Formula C10H14N2
Scaffold Graph Node Bond Level c1cncc(C2CCCCN2)c1
Prediction Swissadme 1.0
Inchi Key MTXSIJUGVMTTMU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs 0.344
Rotatable Bond Count 1.0
State Liquid
Logd 0.949
Synonyms (-)-2-(3'-Pyridyl)piperidine, (-)-Anabasine, (+-)-Anabasine, (+/-)-Anabasine, (S)-3-(2-Piperidinyl)pyridine, 2-(3-Pyridinyl)piperidine, 2-(3'-Pyridyl) piperidine, 3-(2-Piperidinyl)pyridine, Anabasin, Anabazin, DL-Anabasine, L-3-(2'-Piperidyl)pyridine, Neonicotine, Neonikotin, S-(-)-Anabasine, (+/-)-anabasine, anabasine
Substituent Name Anabasine, Alkaloid or derivatives, Aralkylamine, Pyridine, Piperidine, Heteroaromatic compound, Azacycle, Organoheterocyclic compound, Secondary amine, Secondary aliphatic amine, Hydrocarbon derivative, Organonitrogen compound, Amine, Aromatic heteromonocyclic compound
Esol Class Very soluble
Functional Groups CNC, cnc
Compound Name (+-)-Anabasine
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 162.116
Formal Charge 0.0
Monoisotopic Mass 162.116
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 162.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.7609631999999995
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
Smiles C1CCNC(C1)C2=CN=CC=C2
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alkaloids and derivatives
Np Classifier Superclass Lysine alkaloids, Nicotinic acid alkaloids

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