Summary

IMPPAT Phytochemical identifier: IMPHY004818

Phytochemical name: Myosmine

Synonymous chemical names:
myosmine

External chemical identifiers:
CID:442649, ChEMBL:CHEMBL423429, ChEBI:7051, ZINC:ZINC000000159590, FDASRS:9O0A545W4L, SureChEMBL:SCHEMBL5319476, MolPort-001-763-158

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Chemical structure information

SMILES:
c1ccc(cn1)C1=NCCC1

InChI:
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

InChIKey:
DPNGWXJMIILTBS-UHFFFAOYSA-N

DeepSMILES:
cccccn6))C=NCCC5

Functional groups:
cC(C)=NC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(C2=NCCC2)c1

Scaffold Graph/Node level:
C1CNCC(C2CCCN2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.794

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Chemical structure download