| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 21 | Yes |
Popular Name: acacetin acacetin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 480-44-4 , [480-44-4]
4'-Methoxy-5,7-dihydroxyflavone; 480-44-4; 5,7-Dihydroxy-4'-methoxyflavone; Acacetin; C01470
480-44-4; Acacetin; Prestwick_49
5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone; Acacetin; Linarigenin
5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
5,7-Dihydroxy-4'-methoxyflavone
5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate
Acacetin with HPLC [480-44-4]; (5,7-Dihydroxy-4'-methoxyflavone:Apigenin-4'-methylether
Acacetin [480-44-4]; (5,7-Dihydroxy-4'-methoxyflavone; Linarigenin)
Acacetin [480-44-4]; (5,7-DIhydroxy-4'methoxyflavone;Linarigenin)
| 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) | 3.00 | 3.27 | -12.41 | 2 | 5 | 0 | 80 | 284.267 | 2 | ↓ |
| Ref Reference (pH 7) | 3.00 | 2.71 | -24.13 | 2 | 5 | 0 | 80 | 284.267 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.26 | 3.56 | -45.64 | 1 | 5 | -1 | 83 | 283.259 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.00 | 3.68 | -59.93 | 1 | 5 | -1 | 83 | 283.259 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P. | 263-266 C | Indofine |
| MP | 263-266o C | Indofine |
| Target | 72 kDa type IV collagenase(P08253)&Matrix metalloproteinase-9(P14780)&Vascular endothelial growth factor A(P15692)&Protein kinase C beta type(P05771)&Chitin synthase 2(P14180)&Insulin-like growth factor II(P01344)&Cyclin-dependent kinase inhibitor 1(P3893 | Herbal Ingredients Targets |
| Therapy | antiinflammatory, spasmolytic agent, antioxidant | SMDC MicroSource |
| Notes | Flavenoid that possesses antioxidant properties. | Apollo Scientific Bioactives |
| SOLUBILITY | Soluble in Toluene:Ethyl formiate:Formic Acid (5:4:1) | Indofine |
| UniProt Database Links | SOMT2_SOYBN | ChEBI |
| Patent Database Links | US2007191330 | ChEBI |
| 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 | 12 | 0.53 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 86 | 0.47 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 80 | 0.47 | ADME/T ≤ 10μM |
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7 | 0.54 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 12 | 0.53 | Binding ≤ 1μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 12 | 0.53 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 45 | 0.49 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 251 | 0.44 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 7 | 0.54 | 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 |
No pre-computed analogs available. Try a structural similarity search.