Summary

IMPPAT Phytochemical identifier: IMPHY010335

Phytochemical name: Isotriglochinin

Synonymous chemical names:
isotriglochinin

Chemical structure information

SMILES:
OCC1OC(O/C(=C(/CC(=O)O)C=CC(=O)O)/C#N)C(C(C1O)O)O

InChI:
InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6+

InChIKey:
LABCALMTQNDOAI-NRLOHAHISA-N

DeepSMILES:
OCCOCO/C=C/CC=O)O)))C=CC=O)O)))))/C#N))))CCC6O))O))O

Functional groups:
CC(=O)O, CO, COC(C)O/C(C#N)=C(C)C=CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.591

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Chemical structure download