Summary

IMPPAT Phytochemical identifier: IMPHY001786

Phytochemical name: Anatabine

Synonymous chemical names:
anatabine

External chemical identifiers:
CID:11388, ChEMBL:CHEMBL3640772, ChEBI:2705, ZINC:ZINC000002555297, FDASRS:5PP654XB7D, SureChEMBL:SCHEMBL229515, MolPort-047-134-012

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Chemical structure information

SMILES:
C1=CC[C@H](NC1)c1cccnc1

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

DeepSMILES:
C=CC[C@H]NC6))ccccnc6

Functional groups:
CC=CC, CNC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC(c2cccnc2)NC1

Scaffold Graph/Node level:
C1CCC(C2CCCNC2)NC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Amines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.467

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Chemical structure download