Summary

IMPPAT Phytochemical identifier: IMPHY004817

Phytochemical name: Lobelanine

Synonymous chemical names:
lobelanine

External chemical identifiers:
CID:442647, ChEMBL:CHEMBL331161, ChEBI:6508, ZINC:ZINC000008463982, FDASRS:4XWB84090T, SureChEMBL:SCHEMBL3448367, MolPort-019-998-919

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Chemical structure information

SMILES:
CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)CC(=O)c1ccccc1

InChI:
InChI=1S/C22H25NO2/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/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+

InChIKey:
IDEMKXUAULKYJV-BGYRXZFFSA-N

DeepSMILES:
CN[C@H]CCC[C@H]6CC=O)cccccc6))))))))))))CC=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(CC(O)C2CCCCC2)N1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(CC(C)C2CCCCC2)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: 0.129

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Chemical structure download