| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 11th, 2006 | 22 | Yes |
Popular Name: DIOSMETIN DIOSMETIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1189728-54-8 , 520-34-3 , CAS# 520-34-3 , [520-34-3]
5,7,3'-Trihydroxy-4'-methoxyflavone
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
520-34-3; C10038; Diosmetin; Luteolin 4'-methyl ether
Diosmetin (Luteolin 4-methyl ether)
Diosmetin with HPLC [520-34-3]
Diosmetin with HPLC [520-34-3]; (5,7,3'-Trihydroxy-4'-methoxyflavone)
Diosmetin [520-34-3]; (5,7,3'-Trihydroxy-4'-methoxyflavone)
| 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) | 2.28 | 1.12 | -13.99 | 3 | 6 | 0 | 100 | 300.266 | 2 | ↓ |
| Hi High (pH 8-9.5) | 2.54 | 1.41 | -47.62 | 2 | 6 | -1 | 103 | 299.258 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 256-257o C | Indofine |
| M.P. | 256-258 C | Indofine |
| MP | 256-258o C | Indofine |
| Purity | 95% | Fluorochem |
| biological_use | Antioxidant | IBScreen Bioactives |
| Patent Database Links | EP1707192; EP1783193; EP1808169; EP1925311; US2007184133; US2007191330; US2007202195; US2007244189 | ChEBI |
| Indications | flavanoid | KeyOrganics Bioactives |
| Target | Others | Selleck Chemicals |
| Target | P450 (e.g. CYP17) | Selleck Chemicals |
| SOLUBILITY | Soluble in ; Toluene:Ethyl formiate:Formic acid(5:4:1) | Indofine |
| SOLUBILITY | Soluble in toluene:ethyl formiate:formic acid (5:4:1) | Indofine |
| APPEARANCE | Yellow 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 | 29 | 0.48 | Binding ≤ 10μM |
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3000 | 0.35 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 89 | 0.45 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2437 | 0.36 | ADME/T ≤ 10μM |
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 16 | 0.50 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 29 | 0.48 | Binding ≤ 1μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 29 | 0.48 | Binding ≤ 10μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 3000 | 0.35 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 140 | 0.44 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 2437 | 0.36 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 16 | 0.50 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| ABC-family proteins mediated transport | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| Endogenous sterols | |
| Methylation | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.