isosakuranetin   Click here for help

GtoPdb Ligand ID: 10299

Synonyms: 4'-Methylnaringenin | naringenin 4'-methyl ether
Compound class: Natural product
Comment: Isosakuranetin is a citrus fruit flavanone. It acts as an inhibitor of TRPM3 ion channel activity [1].
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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O
Isomeric SMILES COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChI Key HMUJXQRRKBLVOO-AWEZNQCLSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms Click here for help
4'-Methylnaringenin | naringenin 4'-methyl ether
Database Links Click here for help
BindingDB Ligand 50325673
ChEMBL Ligand CHEMBL470266
GtoPdb PubChem SID 381744980
LIPID MAPS LMPK12140355
PubChem CID 160481
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