Summary

IMPPAT Phytochemical identifier: IMPHY005075

Phytochemical name: Isowillardiine

Synonymous chemical names:
isowillardiine

External chemical identifiers:
CID:167983, ChEBI:6072

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Chemical structure information

SMILES:
N[C@H](C(=O)O)Cn1c(=O)cc[nH]c1=O

InChI:
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1

InChIKey:
AZSWUZQIIMMKOZ-BYPYZUCNSA-N

DeepSMILES:
N[C@H]C=O)O))Cnc=O)cc[nH]c6=O

Functional groups:
CC(=O)O, CN, c=O, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc[nH]c(=O)[nH]1

Scaffold Graph/Node level:
OC1CCNC(O)N1

Scaffold Graph level:
CC1CCCC(C)C1

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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: 0.097

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Chemical structure download