Summary

IMPPAT Phytochemical identifier: IMPHY000855

Phytochemical name: 3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile

Synonymous chemical names:
acalyphine

External chemical identifiers:
CID:49787014, ChEBI:2372, ZINC:ZINC000004097523

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Chemical structure information

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

InChI:
InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1

InChIKey:
QZRKNNXRNBTODR-JKTRLFLGSA-N

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

Functional groups:
CC#N, CO, COC1=CC(=O)N(C)[C@@H](O)C1, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC2CCCCO2)CN1

Scaffold Graph/Node level:
OC1CCC(OC2CCCCO2)CN1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)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: 1.613

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Chemical structure download