Summary

IMPPAT Phytochemical identifier: IMPHY000377

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-3-methyl-N-sulfooxypentanimidothioate

Synonymous chemical names:
glucocleomin

External chemical identifiers:
CID:101003963, ZINC:ZINC000004097560

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Chemical structure information

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

InChI:
InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7-/t6-,8-,9+,10-,11+,12+/m1/s1

InChIKey:
JEOJIKMFKHSAJU-XVGGJBPNSA-N

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

Functional groups:
C/C(=N/OS(=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: 1.327

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Chemical structure download