Summary

IMPPAT Phytochemical identifier: IMPHY014924

Phytochemical name: 3-Indolylmethyl glucosinolate

Synonymous chemical names:
3-indolylmethyl-glucosinolate (glucobrassicin), glucobrassicin

External chemical identifiers:
CID:6602378, ZINC:ZINC000004096928, FDASRS:EA6EH0IU89

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

InChIKey:
DNDNWOWHUWNBCK-PIAXYHQTSA-N

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/Ccc[nH]cc5cccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO, 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: 0.847

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Chemical structure download