Summary

IMPPAT Phytochemical identifier: IMPHY000352

Phytochemical name: Osmaronin

Synonymous chemical names:
1-cyano-3-beta-d-glucopyranosyloxy-2-methylpropene

External chemical identifiers:
CID:11032594, ChEBI:173851

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C(=CC#N)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

InChIKey:
DAVUWBZDLSJMFA-GMLQCYRESA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=CC#N)))/C))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(C)=CC#N, CO, CO[C@@H](C)OC

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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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 2.073

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Chemical structure download