Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001653

Phytochemical name: Anabasine

Synonymous chemical names:
anabasine

External chemical identifiers:
CID:CID_2181, ChEMBL:CHEMBL280963, ChEBI:CHEBI:28986, SureChEMBL:SCHEMBL117530, MolPort-000-145-770

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Chemical structure information

SMILES:
C1CCC(NC1)c1cccnc1

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

InChIKey:
MTXSIJUGVMTTMU-UHFFFAOYSA-N

DeepSMILES:
CCCCNC6))ccccnc6

Functional groups:
cnc, CNC

Link to spectral information:
MSBNK-NaToxAq-NA001701, MSBNK-NaToxAq-NA001820, MSBNK-NaToxAq-NA001819, MSBNK-NaToxAq-NA001703, MSBNK-NaToxAq-NA001700, MSBNK-NaToxAq-NA001574, MSBNK-NaToxAq-NA001578, MSBNK-NaToxAq-NA001577, MSBNK-NaToxAq-NA001576, MSBNK-NaToxAq-NA001575, MSBNK-NaToxAq-NA001821, MSBNK-NaToxAq-NA001699, MSBNK-NaToxAq-NA001822, MSBNK-NaToxAq-NA001941, MSBNK-NaToxAq-NA001937, MSBNK-NaToxAq-NA001938, MSBNK-NaToxAq-NA001939, MSBNK-NaToxAq-NA001940, MSBNK-NaToxAq-NA002053, MSBNK-NaToxAq-NA002054, MSBNK-NaToxAq-NA002055, MSBNK-NaToxAq-NA002056, MSBNK-NaToxAq-NA002057, MSBNK-Washington_State_Univ-BML80740, MSBNK-Washington_State_Univ-BML80742, MSBNK-NaToxAq-NA001443, MSBNK-NaToxAq-NA001823, MSBNK-NaToxAq-NA001442, MSBNK-NaToxAq-NA001702, MSBNK-NaToxAq-NA001440, MSBNK-NaToxAq-NA000807, MSBNK-NaToxAq-NA000808, MSBNK-NaToxAq-NA000809, MSBNK-NaToxAq-NA000810, MSBNK-NaToxAq-NA000811, MSBNK-NaToxAq-NA000937, MSBNK-NaToxAq-NA000939, MSBNK-NaToxAq-NA000940, MSBNK-NaToxAq-NA000968, MSBNK-NaToxAq-NA001060, MSBNK-NaToxAq-NA001061, MSBNK-NaToxAq-NA001062, MSBNK-NaToxAq-NA001063, MSBNK-NaToxAq-NA000938, MSBNK-NaToxAq-NA001187, MSBNK-NaToxAq-NA001064, MSBNK-NaToxAq-NA001439, MSBNK-NaToxAq-NA001318, MSBNK-NaToxAq-NA001317, MSBNK-NaToxAq-NA001315, MSBNK-NaToxAq-NA001314, MSBNK-NaToxAq-NA001316, MSBNK-NaToxAq-NA001191, MSBNK-NaToxAq-NA001190, MSBNK-NaToxAq-NA001441, MSBNK-NaToxAq-NA001189, MSBNK-NaToxAq-NA001188

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(C2CCCCN2)c1

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: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Piperidine alkaloids, Pyridine alkaloids

NP-Likeness score: -0.086

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Chemical structure download