5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol

• ChemBase编号: 179187
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c1(cc(cc(c1)/C=C\c1cc(c(cc1)OC)O)OC)OC
• Canonical SMILES: COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1)OC
• InChI: InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4-
• InChIKey: UQIWTPQGJCCTPA-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol
• IUPAC传统名: 5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol
• 别名: 5-[(1Z)-2-(3,5-Dimethoxyphenyl)ethenyl]-2-methoxy-phenol; cis-3,4',5-Trimethoxy-3'-hydroxystilbene

登记号

• CAS号: 586410-08-4
• PubChem SID: 164235097
• PubChem CID: 10108048

理论计算性质

• Acid pKa: 9.842872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.536488
• LogD (pH = 7.4): 3.5349545
• Log P: 3.5365078
• 摩尔折射率: 82.8833 cm^3
• 极化性: 31.66537 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - T795680

A derivative of Resveratrol which shows apoptotic activity at nanomolar concentrations. Has an IC50= 0.3. It showed activity toward resistant HL60R cells and their activity was higher than that of several classic chemotherapeutic agents.

参考文献

• Roberti, M., et al.: J. Med. Chem., 46, 3546 (2003)