Summary

IMPPAT Phytochemical identifier: IMPHY014000

Phytochemical name: 2-(2-Hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine

Synonymous chemical names:
2-(2-hydroxy-2-phenylethyl)-3,5,6-trimethylpyrazine

External chemical identifiers:
CID:585936, SureChEMBL:SCHEMBL9465947

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Chemical structure information

SMILES:
Cc1nc(C)c(nc1CC(c1ccccc1)O)C

InChI:
InChI=1S/C15H18N2O/c1-10-11(2)17-14(12(3)16-10)9-15(18)13-7-5-4-6-8-13/h4-8,15,18H,9H2,1-3H3

InChIKey:
LOVSABZZXLEOGD-UHFFFAOYSA-N

DeepSMILES:
CcncC)cnc6CCcccccc6))))))O)))))C

Functional groups:
CO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2cnccn2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CNCCN2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrazines

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Tetramate alkaloids, Peptide alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids

NP-Likeness score: -0.312

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Chemical structure download