sakuranetin   Click here for help

GtoPdb Ligand ID: 412

Synonyms: 4',5-dihydroxy-7-methoxyflavanone
PDB Ligand
Compound class: Natural product
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 75.99
Molecular weight 286.08
XLogP 2.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O
Isomeric SMILES COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O
InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChI Key DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Antagonist Antagonist 5.5 pKi - 2
pKi 5.5 [2]
A1 receptor Rn Antagonist Antagonist 5.1 pKi - 2
pKi 5.1 [2]
A2A receptor Hs Antagonist Antagonist 4.4 pKi - 2
pKi 4.4 [2]
TAS2R31 Hs Antagonist Antagonist 5.3 pIC50 - 1
pIC50 5.3 (IC50 5.5x10-6 M) [1]