Summary

IMPPAT Phytochemical identifier: IMPHY002348

Phytochemical name: Lobeline

Synonymous chemical names:
lobeline

External chemical identifiers:
CID:101616, ChEMBL:CHEMBL122270, ChEBI:48723, ZINC:ZINC000000001624, FDASRS:D0P25S3P81, SureChEMBL:SCHEMBL290803

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Chemical structure information

SMILES:
O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1

InChI:
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1

InChIKey:
MXYUKLILVYORSK-HBMCJLEFSA-N

DeepSMILES:
O[C@H]cccccc6))))))C[C@@H]CCC[C@@H]N6C))CC=O)cccccc6

Functional groups:
CN(C)C, CO, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCCC(CCc2ccccc2)N1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(CCC2CCCCC2)N1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(CCC2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.506

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Chemical structure download