| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 19 | Yes |
Popular Name: Pterostilbene Pterostilbene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 537-42-8 , [537-42-8]
(E)-4-(3,5-dimethoxystyryl)phenol
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]phenol
537-42-8; C10287; Pterostilbene
CPD000440694; Pterostilbene; SAM001246605
| 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) | 4.06 | 5.1 | -7.51 | 1 | 3 | 0 | 39 | 256.301 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 88 | TCI |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98% | Fluorochem |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP03680p | NIH Clinical Collection via PubChem |
| UniProt Database Links | ROMT_VITVI | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP03680p | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 700 | 0.45 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 820 | 0.45 | Binding ≤ 10μM |
| ABL1-2-E | Tyrosine-protein Kinase ABL (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.37 | Functional ≤ 10μM |
| BCR-2-E | Breakpoint Cluster Region Protein (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.37 | Functional ≤ 10μM |
| Z80186-2-O | K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 9430 | 0.37 | Functional ≤ 10μM |
| Z81252-7-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 700 | 0.45 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 820 | 0.45 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 700 | 0.45 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 820 | 0.45 | Binding ≤ 10μM |
| BCR_HUMAN | P11274 | Breakpoint Cluster Region Protein, Human | 10000 | 0.37 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 9430 | 0.37 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 10000 | 0.37 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 10000 | 0.37 | Functional ≤ 10μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 10000 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| CDO in myogenesis | |
| COX reactions | |
| Factors involved in megakaryocyte development and platelet production | |
| Nicotinamide salvaging | |
| 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 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
