Summary

IMPPAT Phytochemical identifier: IMPHY008308

Phytochemical name: Hercynine

Synonymous chemical names:
hercynine

External chemical identifiers:
CID:5459798, ChEBI:15781, FDASRS:M8MWM6K25V, SureChEMBL:SCHEMBL1331027

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Chemical structure information

SMILES:
[O-]C(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1

InChI:
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1

InChIKey:
GPPYTCRVKHULJH-QMMMGPOBSA-N

DeepSMILES:
[O-]C=O)[C@@H][N+]C)C)C))Cc[nH]cnc5

Functional groups:
CC(=O)[O-], C[N+](C)(C)C, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c[nH]cn1

Scaffold Graph/Node level:
C1CNCN1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.104

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Chemical structure download