Summary

IMPPAT Phytochemical identifier: IMPHY007604

Phytochemical name: Neoglucobrassicin

Synonymous chemical names:
1-methoxy-3-indolylmethyl-glucosinolate (neoglucobrassicin), neoglucobrassicin

External chemical identifiers:
CID:9576416, ZINC:ZINC000013550565

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1

InChIKey:
PKKMITFKYRCCOL-JMZFCNQTSA-N

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/Cccncc5cccc6))))))OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO, cn(c)OC

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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: 1.009

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Chemical structure download