Summary

IMPPAT Phytochemical identifier: IMPHY004648

Phytochemical name: Gluconapoleiferin

Synonymous chemical names:
gluconapoleiferin

External chemical identifiers:
CID:5281136

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Chemical structure information

SMILES:
C=CC[C@@H](CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1

InChIKey:
ZEGLQSKFSKZGRO-RELRXRRDSA-N

DeepSMILES:
C=CC[C@@H]CC=NOS=O)=O)O))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O

Functional groups:
C=CC, CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO

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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: 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: Glucosinolates

NP-Likeness score: 1.545

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Chemical structure download