Molecule Details
| InChIKey | AIONOLUJZLIMTK-AWEZNQCLSA-N |
|---|---|
| Compound Name | Hesperetin |
| Canonical SMILES | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.68 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01094 |
|---|---|
| Drug Name | Hesperetin |
| CAS Number | 520-33-2 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Hesperetin belongs to the flavanone class of flavonoids. Hesperetin, in the form of its glycoside [hesperidin], is the predominant flavonoid in lemons and oranges. |
Categories: BCRP/ABCG2 Inhibitors Benzopyrans Carbohydrates Chromones Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Flavanones Flavonoids Glycosides Heterocyclic Compounds, Fused-Ring Pyrans
Cross-references: BindingDB: 23418 ChEBI: 28230 CHEMBL399121 ChemSpider: 65234 C01709 PDB: 6JP PharmGKB: PA164742902 PubChem:72281 PubChem:46507998 RxCUI: 1314255 Therapeutic Targets Database: DAP001306 Wikipedia: Hesperetin ZINC: ZINC000000039092
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P43166 | CA7 | Homo sapiens | Human | PF00194 | 8.5 | Ki | ChEMBL;BindingDB |
| P22748 | CA4 | Homo sapiens | Human | PF00194 | 7.0 | Ki | ChEMBL;BindingDB |
| P27487 | DPP4 | Homo sapiens | Human | PF00930 PF00326 | 6.5 | IC50 | ChEMBL;BindingDB |
| O43570 | CA12 | Homo sapiens | Human | PF00194 | 6.3 | Ki | ChEMBL;BindingDB |
| Q16678 | CYP1B1 | Homo sapiens | Human | PF00067 | 6.3 | IC50 | ChEMBL;BindingDB |
| P47989 | XDH | Homo sapiens | Human | PF01315 PF03450 PF00941 PF00111 PF01799 PF02738 PF20256 | 6.1 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.0 | IC50 | ChEMBL |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P55157 | MTTP | Microsomal triglyceride transfer protein large subunit | antagonist | targets |
| P04278 | SHBG | Sex hormone-binding globulin | binder | targets |
| O75907 | DGAT1 | Diacylglycerol O-acyltransferase 1 | inhibitor | targets |
| O75908 | SOAT2 | Sterol O-acyltransferase 2 | inhibitor | targets |
| P35610 | SOAT1 | Sterol O-acyltransferase 1 | inhibitor | targets |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |