| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 23 | Yes |
Popular Name: Isorhamnetin Isorhamnetin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 480-19-3 , [480-19-3]
3'-methoxyquercetin; 3-methylquercetin; CPD-8004; isorhamnetin
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
3-Methylquercetin; 480-19-3; C10084; Isorhamnetin; Quercetin 3'-methyl ether
3?-Methoxy-3,4?,5,7-tetrahydroxyflavone
Isorhamnetin with HPLC [480-19-3]; (3,5,7,4'-Tetrahydroxy-3'-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) | 1.99 | -0.82 | -12.51 | 4 | 7 | 0 | 120 | 316.265 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P. | 312 C | Indofine |
| MP | 312o C | Indofine |
| UniProt Database Links | F3ST_FLABI; F3ST_FLACH; F4ST_FLACH; OMT1_ARATH; SOT5_ARATH; U73B2_ARATH; U89C1_ARATH; UFOG7_FRAAN | ChEBI |
| Target | Myc proto-oncogene protein(P01106)&G2/mitotic-specific cyclin-B1(P14635)&Cell division control protein 2 homolog(P06493)&Interleukin-1 beta(P01584)&Tumor necrosis factor(P01375) | Herbal Ingredients Targets |
| SOLUBILITY | Soluble in ; Toluene:Formiate:Formic acid (5:4:1) | Indofine |
| SOLUBILITY | Soluble in Toluene: Formiate: Formic Acid (5:4:1) | Indofine |
| APPEARANCE | Yellow powder | Indofine |
| M.P. | ~305 C | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 17 | 0.47 | Binding ≤ 10μM |
| Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.32 | Binding ≤ 10μM |
| Q965D6-1-E | 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8300 | 0.31 | Binding ≤ 10μM |
| XDH-2-E | Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2510 | 0.34 | Binding ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 56 | 0.44 | ADME/T ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1261 | 0.36 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 17 | 0.47 | Binding ≤ 1μM |
| Q965D6_PLAFA | Q965D6 | 3-oxoacyl-acyl-carrier Protein Reductase, Plafa | 8300 | 0.31 | Binding ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 17 | 0.47 | Binding ≤ 10μM |
| Q965D5_PLAFA | Q965D5 | Enoyl-acyl-carrier Protein Reductase, Plafa | 5000 | 0.32 | Binding ≤ 10μM |
| XDH_HUMAN | P47989 | Xanthine Dehydrogenase, Human | 2510 | 0.34 | Binding ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 56 | 0.44 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 1261 | 0.36 | 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 | |
| Purine catabolism | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
