hesperetin   Click here for help

GtoPdb Ligand ID: 10953

Synonyms: 3',5,7-Trihydroxy-4'-methoxyflavanone | NP-13 | NSC-57654
PDB Ligand
Comment: Hesperetin is a natural flavonoid. It has antibacterial activity against Gram-negative H. pylori [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 3
Rotatable bonds 2
Topological polar surface area 96.22
Molecular weight 302.08
XLogP 1.68
No. Lipinski's rules broken 0
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
Classification Click here for help
Compound class Natural product or derivative
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 1258
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
PubChem CID 72281
RCSB PDB Ligand 6JP
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