Summary

IMPPAT Phytochemical identifier: IMPHY008364

Phytochemical name: Cucumopine

Synonymous chemical names:
mikimopine

External chemical identifiers:
CID:441561, ChEBI:3937, MolPort-046-196-580

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Chemical structure information

SMILES:
OC(=O)CC[C@@]1(N[C@@H](Cc2c1nc[nH]2)C(=O)O)C(=O)O

InChI:
InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1

InChIKey:
XGCZNSAJOHDWQS-KGFZYKRKSA-N

DeepSMILES:
OC=O)CC[C@@]N[C@@H]Ccc6nc[nH]5))))))C=O)O))))C=O)O

Functional groups:
CC(=O)O, CNC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1nc2c([nH]1)CCNC2

Scaffold Graph/Node level:
C1CC2NCNC2CN1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Alkaloids

NP Classifier Superclass: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: 0.685

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Chemical structure download