| Compound Information | SONAR Target prediction |
| Name: | HESPERETIN |
| Unique Identifier: | SPE00310012 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 288.168 g/mol |
| X log p: | 11.033 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 35.53 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 6 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | COc1ccc(cc1O)C1CC(=O)c2c(O)cc(O)cc2O1 |
| Class: | flavone |
| Source: | aglycone of hesperidin (00310011) |
| Reference: | J Chem Soc 1956: 632 |
| Generic_name: | Hesperetin |
| Chemical_iupac_name: | 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-chroman-4-one |
| Drug_type: | Approved Drug |
| Kegg_compound_id: | C01709 |
| Drugbank_id: | APRD00117 |
| Melting_point: | 227.5 oC |
| H2o_solubility: | 273 mg/L |
| Logp: | 2.174 |
| Cas_registry_number: | 520-33-2 |
| Drug_category: | Anticholesteremic Agents |
| Indication: | For lowering cholesterol and, possibly, otherwise favorably affecting lipids. In vitro research also suggests the possibility that hesperetin might have some anticancer effects and that it might have some anti-aromatase activity, as well as activity again |
| Pharmacology: | Hesperetin is a cholesterol lowering flavanoid found in a number of citrus juices. It appears to reduce cholesteryl ester mass and inhibit apoB secretion by up to 80% |
| Mechanism_of_action: | Hesperetin reduces or inhibits the activity of acyl-coenzyme A:cholesterol acyltransferase genes (ACAT1 and ACAT2) and it reduces microsomal triglyceride transfer protein (MTP) activity. Hesperetin also seems to upregulate the LDL receptor. This leads to the reduced assembly and secretion of apoB-containing lipoproteins and enhanced reuptake of those lipoproteins, thereby lowering cholesterol levels. |
| Organisms_affected: | Humans and other mammals |
| Found: 205 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | APC9 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7059±0.0046669 |
| Normalized OD Score: sc h | 1.0077±0.0103967 |
| Z-Score: | 0.4227±0.571184 |
| p-Value: | 0.696756 |
| Z-Factor: | -17.8867 |
| Fitness Defect: | 0.3613 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 4 |
| 3593 | 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one |
| 72281 | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one |
| 676152 | (2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one |
| 16066671 | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one; (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one |
| internal high similarity DBLink | Rows returned: 8 | 1 2 Next >> |
| JFD 00172 | 0.9008 |
| NRB 00919 | 0.9091 |
| SPE01500733 | 0.9104 |
| SPE01504154 | 0.9160 |
| SPE01600561 | 0.9242 |
| JFD 01216 | 0.9254 |
| active | Cluster 14672 | Additional Members: 12 | Rows returned: 1 |
| SPE01504154 | 0.416666666666667 |
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