Summary

IMPPAT Phytochemical identifier: IMPHY003477

Phytochemical name: Epinine

Synonymous chemical names:
epinine

External chemical identifiers:
CID:4382, ChEMBL:CHEMBL31088, ChEBI:10554, ZINC:ZINC000001530781, FDASRS:R7339QLN1C, SureChEMBL:SCHEMBL67772

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Chemical structure information

SMILES:
CNCCc1ccc(c(c1)O)O

InChI:
InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3

InChIKey:
NGKZFDYBISXGGS-UHFFFAOYSA-N

DeepSMILES:
CNCCcccccc6)O))O

Functional groups:
CNC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 0.99

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Chemical structure download