(2S,3S,4S,5R,6S)-4-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate

• ChemBase编号: 177795
• 分子式: C25H24O12
• 平均质量: 516.45086
• 单一同位素质量: 516.12677621
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)Oc1c(oc2c(c1=O)c(cc(c2)O)O)c1ccc(cc1)O)O)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@H]1OC(=O)C)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
• InChI: InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1
• InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-4-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3S,4S,5R,6S)-4-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate
• 别名: 3-[(3,4-Di-O-acetyl-6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; Kaempferol; 3'',4''-Di-O-acetylafzelin; SL0101

登记号

• CAS号: 77307-50-7
• PubChem SID: 164233705
• PubChem CID: 10459196

理论计算性质

• Acid pKa: 6.4338903
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 2.0403767
• LogD (pH = 7.4): 1.0711181
• Log P: 2.0878909
• 摩尔折射率: 124.0539 cm^3
• 极化性: 48.54771 Å^3
• 极化表面积: 178.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Ethyl Acetate; Methanol
• 外观: Tan to Yellow Solid
• 熔点: 128-132°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S560000

A potent and selective inhibitor of p90 Rsk, without inhibiting the function of upstream kinases such as MEK, Raf, or PKC.

参考文献

• Maloney, D.J. and Hecht, S.M.: Organic Letters, 7, 6, 1097 (2005)