phloretin   Click here for help

GtoPdb Ligand ID: 4285

PDB Ligand
Compound class: Natural product
Comment: Found in apple tree leaves and in the Manchurian apricot. Another naturally occuring organic molecule, phlorizin, which is found in the bark of several types of fruit tree, is converted into phloretin in the body by hydrolytic enzymes.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 97.99
Molecular weight 274.08
XLogP 2.83
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O
Isomeric SMILES Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O
InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand phloretin
Other databases
BitterDB Ligand 909
CAS Registry No. 60-82-2 (source: Scifinder)
ChEMBL Ligand CHEMBL45068
DrugBank Ligand DB07810
GtoPdb PubChem SID 178101102
PubChem CID 4788
RCSB PDB Ligand G50
Search Google for chemical match using the InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VGEREEWJJVICBM
UniChem Compound Search for chemical match using the InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N
Wikipedia Phloretin