Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014753

Phytochemical name: Pelletierine

Synonymous chemical names:
pelletierine, 1-(2-piperidinyl)-2-propanone (pelletierine) isopelletierine, 1-(2-piperidinyl)-2 propanone (pelletierine), isopelletierine, dl-isopelletierine, (-)-pelletierine, Pelletierine, isopelletierine hcl, Isopelletierine

External chemical identifiers:
CID:CID_92987, ChEMBL:CHEMBL2448876, ChEBI:CHEBI:7952, FDASRS:NPL21M0A40, SureChEMBL:SCHEMBL156790

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Chemical structure information

SMILES:
CC(=O)CC1CCCCN1

InChI:
InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3

InChIKey:
JEIZLWNUBXHADF-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCCCN6

Functional groups:
CNC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.247

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Chemical structure download