2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

• ChemBase编号: 164948
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c1c(c(c(cc1/C=C\c1ccc(c(c1)O)OC)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC
• InChI: InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
• InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• IUPAC传统名: combretastatin A-4
• 别名: (Z)-2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol, 3,4,5-Trimethoxy-3’-hydroxy-4’-methoxy-(Z)-stilbene; CS-A4; Combretastatin A4

登记号

• CAS号: 117048-59-6
• PubChem SID: 162259082
• PubChem CID: 5351344

理论计算性质

• Acid pKa: 9.8428755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3788168
• LogD (pH = 7.4): 3.3772833
• Log P: 3.3788364
• 摩尔折射率: 89.3465 cm^3
• 极化性: 34.18741 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Hexane
• 外观: Off-White Solid
• 熔点: 114-116°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C643000

Combretastatin is a small organic molecule found in the bark of the African bush willow tree Combretum caffrum. Combretastatin-A4 Prodrug Induces Mitotic Catastrophe in Chronic Lymphocytic Leukemia Cell Line Independent of Caspase Activation and Poly(ADP-

参考文献

• Hamel, E., and Lin, C.M.: Biochem. Pharmacol., 32, 3863 (1983)
• Chaplin, D.J., et al.: Br. J. Cancer, 74, S86, (1996)