| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 19th, 2008 | 20 | Yes |
Popular Name: 3,4',5-TriMethoxy-trans-stilbene 3,4',5-TriMethoxy-trans-stilbene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1089051-64-8 , 22255-22-7 , [22255-22-7]
(E)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene
Benzene,1,3-dimethoxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]-
| 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) | 4.59 | 7.25 | -7.23 | 0 | 3 | 0 | 28 | 270.328 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 57 | TCI |
| Purity | 98% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AHR-1-E | Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.57 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 261 | 0.46 | Binding ≤ 10μM |
| ABL1-2-E | Tyrosine-protein Kinase ABL (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.35 | Functional ≤ 10μM |
| BCR-2-E | Breakpoint Cluster Region Protein (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.35 | Functional ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8000 | 0.36 | Functional ≤ 10μM |
| CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 830 | 0.43 | ADME/T ≤ 10μM |
| CP1A2-3-E | Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 6200 | 0.36 | ADME/T ≤ 10μM |
| CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 790 | 0.43 | ADME/T ≤ 10μM |
| Z80156-1-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other | Other | 4000 | 0.38 | Functional ≤ 10μM |
| Z80186-2-O | K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other | Other | 10000 | 0.35 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1100 | 0.42 | Functional ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 5700 | 0.37 | Functional ≤ 10μM |
| Z81252-7-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other | Other | 1200 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AHR_RABIT | O02747 | Aryl Hydrocarbon Receptor, Rabit | 7.7 | 0.57 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 261 | 0.46 | Binding ≤ 1μM |
| AHR_RABIT | O02747 | Aryl Hydrocarbon Receptor, Rabit | 7.7 | 0.57 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 261 | 0.46 | Binding ≤ 10μM |
| BCR_HUMAN | P11274 | Breakpoint Cluster Region Protein, Human | 10000 | 0.35 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 5700 | 0.37 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 2500 | 0.39 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 10000 | 0.35 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1100 | 0.42 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1200 | 0.41 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 8000 | 0.36 | Functional ≤ 10μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 10000 | 0.35 | Functional ≤ 10μM |
| CP1A1_HUMAN | P04798 | Cytochrome P450 1A1, Human | 830 | 0.43 | ADME/T ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 6200 | 0.36 | ADME/T ≤ 10μM |
| CP1B1_HUMAN | Q16678 | Cytochrome P450 1B1, Human | 790 | 0.43 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CDO in myogenesis | |
| Endogenous sterols | |
| Factors involved in megakaryocyte development and platelet production | |
| Methylation | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| PPARA activates gene expression | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Rho GTPase cycle | |
| Role of Abl in Robo-Slit signaling | |
| Signaling by FGFR1 fusion mutants | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
