7-(benzyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

• ChemBase编号: 161637
• 分子式: C22H16O6
• 平均质量: 376.35884
• 单一同位素质量: 376.09468823
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O)O)OCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OCc1ccccc1
• InChI: InChI=1S/C22H16O6/c23-16-7-6-14(8-17(16)24)20-11-19(26)22-18(25)9-15(10-21(22)28-20)27-12-13-4-2-1-3-5-13/h1-11,23-25H,12H2
• InChIKey: NGOIESQGCUSOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(benzyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
• IUPAC传统名: 7-(benzyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
• 别名: 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(phenylmethoxy)-4H-1-benzopyran-4-one; 7-O-Benzyl Luteolin

登记号

• CAS号: 1201808-24-3
• PubChem SID: 162255772
• PubChem CID: 71313853

理论计算性质

• Acid pKa: 8.321464
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.272841
• LogD (pH = 7.4): 4.2233872
• Log P: 4.273491
• 摩尔折射率: 103.9897 cm^3
• 极化性: 39.197914 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Powder

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B281650

Hydroxylated flavone derivative with strong anti-oxidant and radical scavenging properties. Suggested to play a role in cancer prevention.

参考文献

• Shimoi, L., et al.: Carcinogenesis, 15, 2669 (1994)
• Bors, W., et al.: Meth. Enzymol., 234, 420 (1994)