Summary

IMPPAT Phytochemical identifier: IMPHY010388

Phytochemical name: Arbutin

Synonymous chemical names:
arbutin

External chemical identifiers:
CID:440936, ChEMBL:CHEMBL232202, ChEBI:18305, ZINC:ZINC000000518554, FDASRS:C5INA23HXF, SureChEMBL:SCHEMBL36351, MolPort-001-742-322

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

InChIKey:
BJRNKVDFDLYUGJ-RMPHRYRLSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))O))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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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-Likeness score: 1.997

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Chemical structure download