| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 22 | Yes |
Popular Name: Hesperetin Hesperetin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 520-33-2 , 69097-99-0
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
(S)-3',5,7-Trihydroxy-4'-methoxyflavanone
3',5,7-Trihydroxy-4'-methoxyflavanone
3',5,7-Trihydroxy-4'-methoxyflavanone, 97%
3',5,7-Trihydroxy-4'-methoxyflavanone; 520-33-2; C01709; Hesperetin
3',5,7-Trihydroxy-4-methoxyflavanone
4'-Methoxy-3',5,7-trihydroxyflavanone
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI)
5,7,3'-Trihydroxy-4'-methoxyflavanone
5,7,3'-trihydroxy-4'-methoxyflavanone; CPD-7072; hesperetin
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
520-33-2; Hesperetin; Prestwick_908
Cyanidanon 4'-Methyl Ether 1626
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN)
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)
Hesperetin with HPLC [520-32-2]; (5,7,3'-Trihydroxy-4'-methoxyflavanone)
Hesperetin with HPLC [520-33-2]
Hesperetin [520-33-2]; (5,7,3'-Trihydroxy-4'-methoxyflavanone)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.94 | 0.86 | -11.8 | 3 | 6 | 0 | 96 | 302.282 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.94 | 1.86 | -52.85 | 2 | 6 | -1 | 99 | 301.274 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| APPEARANCE | .; Cream powder | Indofine |
| SOLUBILITY | .; Soluble in ; Toluene:Ethylformiate:Formic acid (5:4:1) | Indofine |
| ALOGPS_SOLUBILITY | 1.38e-01 g/l | DrugBank-approved |
| Melting_Point | 227-232? | Alfa-Aesar |
| Melting_Point | 227-232° | Alfa-Aesar |
| M.P. | 229-231 C | Indofine |
| MP | 229-231o C | Indofine |
| MP | 232 | TCI |
| Indications | anticholesteremic | KeyOrganics Bioactives |
| Patent Database Links | EP0774249; EP0920870; EP1369489; EP1514540; EP1616873; EP1652527; EP1834636; EP1891967; EP1932516; EP1932517; US2006270009; US2007212393; WO2007103427 | ChEBI |
| UniProt Database Links | FLRT_CITMA; N8DT1_SOPFL; N8DT2_SOPFL; U73B2_ARATH | ChEBI |
| Target | Histamine Receptor | Selleck Chemicals |
| SOLUBILITY | Soluble in Toluene:ethyl formiate:formic acid (5:4:1) | Indofine |
| SOLUBILITY | Toluene:ethyl formate:formic acid (5:4:1) | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 511 | 0.40 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2786 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 511 | 0.40 | Binding ≤ 1μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 511 | 0.40 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 2786 | 0.35 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
