Summary

IMPPAT Phytochemical identifier: IMPHY004816

Phytochemical name: Lobelanidine

Synonymous chemical names:
lobelanidine

External chemical identifiers:
CID:442646, ChEMBL:CHEMBL122676, ChEBI:6507, ZINC:ZINC000004098588, FDASRS:J3ZM7K5LNB, SureChEMBL:SCHEMBL893510

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Chemical structure information

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

InChI:
InChI=1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+

InChIKey:
OWGJQNXIWMMDTH-COPRSSIGSA-N

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

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCC2CCCC(CCc3ccccc3)N2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC(CCC3CCCCC3)N2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCCC3)C2)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: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.401

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Chemical structure download