Anatabine
PubChem CID: 11388
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| Compound Synonyms | ANATABINE, 581-49-7, (-)-Anatabine, 3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine, (S)-(-)-ANATABINE, (S)-1,2,3,6-Tetrahydro-2,3'-bipyridine, 2,3'-Bipyridine, 1,2,3,6-tetrahydro-, (2S)-, UNII-5PP654XB7D, 5PP654XB7D, (S)-ANATABINE, ANATABINE [MI], ANATABINE [WHO-DD], ANATABINE, (-)-, (2S)-1,2,3,6-tetrahydro-2,3'-bipyridine, DTXSID901016110, 2,3'-Bipyridine, 1,2,3,6-tetrahydro-, (S)-, NICOTINE IMPURITY A [EP IMPURITY], NICOTINE RESINATE IMPURITY A [EP IMPURITY], NICOTINE DITARTRATE DIHYDRATE IMPURITY A [EP IMPURITY], NICOTINE IMPURITY A (EP IMPURITY), NICOTINE RESINATE IMPURITY A (EP IMPURITY), 3-((2S)-1,2,3,6-tetrahydropyridin-2-yl)pyridine, NICOTINE DITARTRATE DIHYDRATE IMPURITY A (EP IMPURITY), starbld0001739, SCHEMBL229515, CHEBI:2705, CHEMBL3640772, SOPPBXUYQGUQHE-JTQLQIEISA-N, US8609708, 50 Anatabine, BDBM109762, DTXCID001474252, AKOS028109009, FT31535, DB-228491, HY-126047, CS-0090319, NS00100857, E87376, Q487291, 2,3'-Bipyridine, 1,2,3,6-tetrahydro-, (S)-(9CI) |
|---|---|
| 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 | Pyridine alkaloids |
| Deep Smiles | C=CC[C@H]NC6))ccccnc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Anatabine is tobacco alkaloid in urine of smokers and smokeless tobacco users (PubMed ID 8245163 ), this Nicotine-related alkaloid is an inhibitor of human cytochrome P-450 2A6 (PubMed ID 14757175 ) [HMDB] |
| Scaffold Graph Node Level | C1CCC(C2CCCNC2)NC1 |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.9 |
| Superclass | Organic nitrogen compounds |
| Subclass | Amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12N2 |
| Scaffold Graph Node Bond Level | C1=CCC(c2cccnc2)NC1 |
| Inchi Key | SOPPBXUYQGUQHE-JTQLQIEISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (-)-Anatabine, anatabine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CNC, cnc |
| Compound Name | Anatabine |
| Kingdom | Organic compounds |
| Exact Mass | 160.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.22 |
| 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 |
| 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 |
| Smiles | C1C=CCN[C@@H]1C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aralkylamines |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16658655