Summary

IMPPAT Phytochemical identifier: IMPHY006632

Phytochemical name: 1-O-beta-D-Glucopyranosyl anthranilate

Synonymous chemical names:
anthranilic-acid-glucoside, anthraniloyl-o-glucose

External chemical identifiers:
CID:70684367, ChEMBL:CHEMBL2063298, ChEBI:176467, ZINC:ZINC000084713199

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1

InChIKey:
GTQKOJVFDJDUGN-HMUNZLOLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)cccccc6N)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cC(=O)O[C@@H](C)OC, cN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.637

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Chemical structure download