hesperetin   Click here for help

GtoPdb Ligand ID: 10953

Synonyms: 3',5,7-Trihydroxy-4'-methoxyflavanone | NP-13 | NSC-57654
PDB Ligand
Compound class: Natural product
Comment: Hesperetin is a natural flavonoid. It has antibacterial activity against Gram-negative H. pylori [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 96.22
Molecular weight 302.08
XLogP 1.68
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(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
Isomeric SMILES COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChI Key AIONOLUJZLIMTK-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-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms Click here for help
3',5,7-Trihydroxy-4'-methoxyflavanone | NP-13 | NSC-57654
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Hesperetin
Other databases
BindingDB Ligand 23418
CAS Registry No. 520-33-2 (source: PubChem)
ChEBI CHEBI:28230
ChEMBL Ligand CHEMBL399121
DrugBank Ligand DB01094
DrugCentral Ligand 1362
GtoPdb PubChem SID 405560394
LIPID MAPS LMPK12140003
PubChem CID 72281
RCSB PDB Ligand 6JP
Search Google for chemical match using the InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N
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UniChem Compound Search for chemical match using the InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N

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MedChemExpress
Hesperetin (links to external site)
Cat. No. HY-N0168