2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase编号: 179843
• 分子式: C15H14O5
• 平均质量: 274.26866
• 单一同位素质量: 274.08412355
• SMILES: c1(C(=O)Cc2ccc(cc2)OC)c(cc(cc1O)O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C15H14O5/c1-20-11-4-2-9(3-5-11)6-12(17)15-13(18)7-10(16)8-14(15)19/h2-5,7-8,16,18-19H,6H2,1H3
• InChIKey: KYODHQXYXKDRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• 别名: D-58

登记号

• CAS号: 15485-66-2
• PubChem SID: 164235753
• PubChem CID: 253300

理论计算性质

• Acid pKa: 7.998837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.595501
• LogD (pH = 7.4): 3.5000403
• Log P: 3.596866
• 摩尔折射率: 73.5886 cm^3
• 极化性: 28.012867 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Calcium antagonist; Leukotriene antagonist B4;; Leukotriene antagonist C4; Prostaglandin antagonist E2; Tyrosine Kinase inhibitor

产品相关信息

• 应用领域: Antiallergic; Antiinflammatory

参考文献

• Uckun F; Malaviya R; Jan S-T; Zhu D-M; Malaviya R Tyrosine kinase inhibitor 2,4,6-trihydroxy-alpha-p-methoxy-phenylacetophenone (compound D-58) is a potent inhibitor of allergic and inflammatory
• reactions. 56th Annual Meeting of the American Academy of Allergy, Asthma & Immunology, San Diego, California, USA, 3 - 8 March, 2000. Poster 1061