Summary

IMPPAT Phytochemical identifier: IMPHY003133

Phytochemical name: 1-Deoxynojirimycin

Synonymous chemical names:
1-deoxymannojirimycin, 1-deoxynojirimycin

External chemical identifiers:
CID:29435, ChEMBL:CHEMBL307429, ChEBI:44369, ZINC:ZINC000003794714, FDASRS:FZ56898FLE, SureChEMBL:SCHEMBL2969, MolPort-003-983-553

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Chemical structure information

SMILES:
OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

InChIKey:
LXBIFEVIBLOUGU-JGWLITMVSA-N

DeepSMILES:
OC[C@H]NC[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Aminosugars and aminoglycosides

NP Classifier Class: Aminosugars

NP-Likeness score: 2.442

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Chemical structure download