Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012707

Phytochemical name: 4-(Rhamnosyloxy)phenylacetonitrile

Synonymous chemical names:
niazirin

External chemical identifiers:
CID:CID_129556, ChEMBL:CHEMBL446981, SureChEMBL:SCHEMBL4652379

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Chemical structure information

SMILES:
N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1

InChIKey:
OBJREHLZEIEGDU-CNJBRALLSA-N

DeepSMILES:
N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.243

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Chemical structure download