Summary

IMPPAT Phytochemical identifier: IMPHY010031

Phytochemical name: Phenylethyl beta-D-glucopyranoside

Synonymous chemical names:
2-phenylethyl-beta-d-glucopyranoside, 2-phenylethyl-β-d-glucopyranoside, beta-phenethyl-1-beta-d-glucopyranoside

External chemical identifiers:
CID:11289099, ChEMBL:CHEMBL510617, ZINC:ZINC000013540459, SureChEMBL:SCHEMBL8843011, MolPort-001-741-082

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
MLRIJUWUQTVDQE-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCcccccc6)))))))))[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(CCOC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)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: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 1.724

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Chemical structure download