Summary

IMPPAT Phytochemical identifier: IMPHY010077

Phytochemical name: 4-Methoxyglucobrassicin

Synonymous chemical names:
4-methoxyglucobrassicin

External chemical identifiers:
CID:656563, ChEBI:1890

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1

InChIKey:
IIAGSABLXRZUSE-UFRBAHOGSA-N

DeepSMILES:
OC[C@H]O[C@@H]SC=NOS=O)=O)O))))Ccc[nH]cc5cOC))ccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1

Scaffold Graph/Node level:
NC(CC1CNC2CCCCC12)SC1CCCCO1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2CCCCC21

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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: 0.935

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Chemical structure download