Summary

IMPPAT Phytochemical identifier: IMPHY006983

Phytochemical name: Methylisopelletierine

Synonymous chemical names:
methyl isopelletierine, methylisopelletierine, methylpelletierine, n-methylpelletierine

External chemical identifiers:
CID:86786, ChEBI:7321, FDASRS:7A42OMR1WL, SureChEMBL:SCHEMBL14430402, MolPort-003-803-285

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Chemical structure information

SMILES:
CC(=O)CC1CCCCN1C

InChI:
InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3

InChIKey:
TYHJMEIBGDDCPA-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCCCN6C

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

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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: 0.578

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Chemical structure download