| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 12th, 2004 | 21 | Yes |
Popular Name: Isosakuranetin Isosakuranetin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 480-43-3 , [480-43-3]
(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; naringenin 4'-methyl ether
4'-methoxy-5,7-dihydroxy flavanone; CPD-7080; ponciretin
4'-methoxy-5,7-dihydroxyflavanone
4'-Methoxy-5,7-dihydroxyflavonone; 4'-Methylnaringenin; 480-43-3; C05334; Isosakuranetin
Isosakuranetin with HPLC [480-43-3]
Isosakuranetin with HPLC [480-43-3]; (5,7-Dihydroxy-4'-methoxyflavanone)
Isosakuranetin [480-43-3]; (5,7-Dihydroxy-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) | 2.65 | 3.03 | -10.18 | 2 | 5 | 0 | 76 | 286.283 | 2 | ↓ |
| Hi High (pH 8-9.5) | 2.65 | 4.03 | -51.6 | 1 | 5 | -1 | 79 | 285.275 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P. | 193-194 C | Indofine |
| MP | 193-195o C | Indofine |
| MP | 196-197o C | Indofine |
| PUBCHEM_PATENT_ID | EP0742012A2; EP1024819A1; US4105675; US6096364; US6133241; WO1999021570A1; WO1999052380A1; WO2000001353A1; WO2000001355A1; WO2000015047A1; WO2000015174A2; WO2000015237A1; WO2000023073A1; WO2000024411A2; WO2000032062A1 | IBM Patent Data |
| SOLUBILITY | Soluble in Toluene-formiate:formic acid (5:4:1) | Indofine |
| SOLUBILITY | Soluble in Toluene:formiate:formic acid (5:4:1) | Indofine |
| UniProt Database Links | SOMT2_SOYBN | ChEBI |
| APPEARANCE | White powder | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1024 | 0.40 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2196 | 0.38 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3147 | 0.37 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 1024 | 0.40 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 2196 | 0.38 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 3147 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Endogenous sterols | |
| Methylation | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
