Summary

IMPPAT Phytochemical identifier: IMPHY003423

Phytochemical name: Salicin

Synonymous chemical names:
salicin, salicine

External chemical identifiers:
CID:439503, ChEMBL:CHEMBL462997, ChEBI:17814, ZINC:ZINC000003847505, FDASRS:4649620TBZ, SureChEMBL:SCHEMBL24936, MolPort-000-701-569

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

InChIKey:
NGFMICBWJRZIBI-UJPOAAIJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
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 Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.662

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Chemical structure download