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.
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2D Structure
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Physico-chemical Properties
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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
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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
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Molecular structure representations generated using Open Babel