Summary

IMPPAT Phytochemical identifier: IMPHY007093

Phytochemical name: Gramine

Synonymous chemical names:
donaxine, gramine

External chemical identifiers:
CID:6890, ChEMBL:CHEMBL254348, ChEBI:28948, ZINC:ZINC000000073686, FDASRS:FGQ8A78L14, SureChEMBL:SCHEMBL63578, MolPort-001-759-339

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Chemical structure information

SMILES:
CN(Cc1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

InChIKey:
OCDGBSUVYYVKQZ-UHFFFAOYSA-N

DeepSMILES:
CNCcc[nH]cc5cccc6))))))))))C

Functional groups:
CN(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.762

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Chemical structure download