Summary

IMPPAT Phytochemical identifier: IMPHY011269

Phytochemical name: 2-beta-d-Glucopyranosyloxy-1,4-benzoxazin-3-one

Synonymous chemical names:
blepharin, blepharin (benzoxazine glucoside)

External chemical identifiers:
CID:14605137

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2Oc3ccccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,13+,14?/m1/s1

InChIKey:
PYQSUTLVBSTCSK-BJPDSMLBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOcccccc6NC%10=O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC1OccNC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2OC1OC1CCCCO1

Scaffold Graph/Node level:
OC1NC2CCCCC2OC1OC1CCCCO1

Scaffold Graph level:
CC1CC2CCCCC2CC1CC1CCCCC1

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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: Alkaloids

NP-Likeness score: 1.541

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Chemical structure download