Summary

IMPPAT Phytochemical identifier: IMPHY012433

Phytochemical name: (1S)-4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile

Synonymous chemical names:
epivolkenin

External chemical identifiers:
CID:5459113

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Chemical structure information

SMILES:
OCC1OC(O[C@]2(C#N)C=CC(C2)O)C(C(C1O)O)O

InChI:
InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6?,7?,8?,9?,10?,11?,12-/m1/s1

InChIKey:
JRCWYCAEAZEYNW-WTVGNPTKSA-N

DeepSMILES:
OCCOCO[C@]C#N))C=CCC5)O))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC2)CC1

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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 Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 2.146

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Chemical structure download