Summary

IMPPAT Phytochemical identifier: IMPHY013086

Phytochemical name: Isosalicin

Synonymous chemical names:
isosalicin

External chemical identifiers:
CID:12304407

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Chemical structure information

SMILES:
OCC1OC(OCc2ccccc2O)C(C(C1O)O)O

InChI:
InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2

InChIKey:
VBSPBYNZPRRGSB-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCcccccc6O)))))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)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: 1.84

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Chemical structure download