phlorizin   Click here for help

GtoPdb Ligand ID: 4757

Comment: Found in the bark of several types of fruit tree. Within the body, phlorizin (which also occurs naturally) is converted into phloretin 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 6
Hydrogen bond donors 7
Rotatable bonds 7
Topological polar surface area 177.14
Molecular weight 436.14
XLogP 1.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChI Key IOUVKUPGCMBWBT-QNDFHXLGSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel