Summary

IMPPAT Phytochemical identifier: IMPHY008797

Phytochemical name: Pulcherrimin

Synonymous chemical names:
pulcherrimin

External chemical identifiers:
CID:70698372

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Chemical structure information

SMILES:
CC(Cc1c(O)[n+](O)c(c([n+]1O)O)CC(C)C)C.[Fe].[Fe]

InChI:
InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/p+2

InChIKey:
PMIFRQOTQQDTGH-UHFFFAOYSA-P

DeepSMILES:
CCCccO)[n+]O)cc[n+]6O))O))CCC)C))))))))C.[Fe].[Fe]

Functional groups:
[Fe], cO, c[n+](c)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c[nH+]cc[nH+]1

Scaffold Graph/Node level:
C1CNCCN1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrazinium compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Peptide alkaloids, Tetramate alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids

NP-Likeness score: 0.227

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Chemical structure download