Phenyl-β-D-glucopyranoside   Click here for help

GtoPdb Ligand ID: 12455

Synonyms: Aryl beta-D-glucoside | Phenyl beta-D-glucopyranoside | Phenyl beta-D-glucoside
Comment: Phenyl-β-D-glucopyranoside is a naturally occurring glycoside (monosaccharide) that is present in plants such as Goniophlebium niponicum (fern family) and Gymnadenia conopsea (orchid family).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 99.38
Molecular weight 256.25
XLogP -0.36
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O
Isomeric SMILES C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Synonyms Click here for help
Aryl beta-D-glucoside | Phenyl beta-D-glucopyranoside | Phenyl beta-D-glucoside
Database Links Click here for help
Specialist databases
GPCRdb Ligand Phenyl-beta-D-glucopyranoside
Other databases
BindingDB Ligand 36025
ChEMBL Ligand CHEMBL4105357
GtoPdb PubChem SID 479821245
PubChem CID 65080
Search Google for chemical match using the InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N
Search Google for chemicals with the same backbone NEZJDVYDSZTRFS
UniChem Compound Search for chemical match using the InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N
UniChem Connectivity Search for chemical match using the InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N