Summary

IMPPAT Phytochemical identifier: IMPHY006987

Phytochemical name: Methylarbutin

Synonymous chemical names:
methyl-arbutin, methylarbutin

External chemical identifiers:
CID:80131, ChEBI:81207, ZINC:ZINC000005733445, FDASRS:F9MW5FU0XH, SureChEMBL:SCHEMBL4187272, MolPort-003-984-013

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Chemical structure information

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

InChI:
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1

InChIKey:
SIXFVXJMCGPTRB-UJPOAAIJSA-N

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

Functional groups:
CO, cOC, 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 Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.661

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Chemical structure download