calcium 9-(2-carboxylato-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylate

• ChemBase编号: 177733
• 分子式: C42H36CaO20
• 平均质量: 900.80124
• 单一同位素质量: 900.14258453
• SMILES: c1c(cc2c(c1O)C(=O)c1c(C2C2c3c(C(=O)c4c2cc(cc4O)C(=O)[O-])c(ccc3)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)cccc1O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)C(=O)[O-].[Ca+2]
• Canonical SMILES: OCC1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)O)C(=O)[O-])cc(cc2O)C(=O)[O-])C([C@H]([C@@H]1O)O)O.[Ca+2]
• InChI: InChI=1S/C42H38O20.Ca/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46;/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58);/q;+2/p-2/t23?,24?,25?,26?,31-,32-,35+,36+,37?,38?,41-,42-;/m1./s1
• InChIKey: JQVYZJIFFAHQKX-MCWZPCPVSA-L

名称和登记号

名称

• IUPAC标准名: calcium 9-(2-carboxylato-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylate
• IUPAC传统名: calcium 9-(2-carboxylato-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylate
• 别名: (9R,9'RS)-5,5'-Bis(β-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic Acid Calcium Salt; Sennoside Calcium Salt (Mixture of A and B)

登记号

• PubChem SID: 164233643
• PubChem CID: 71752178

理论计算性质

• Acid pKa: 3.226634
• 质子受体: 20
• 质子供体: 10
• LogD (pH = 5.5): -2.741964
• LogD (pH = 7.4): -5.5517898
• Log P: 1.1882374
• 摩尔折射率: 227.1174 cm^3
• 极化性: 79.782875 Å^3
• 极化表面积: 353.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - S258800

Sennoside is an anthraquinone derivative found in senna leaves. Sennoside is used as a laxativein the treatment of constipation. Studies have suggested that the use of Sennoside may be associated with genotoxicity and carcinogenicity, but there is current

参考文献

• Lemmens, L.: Pharmac. Week., 111, 113 (1976)
• Morales, M.A. et al.: J. Toxicol., No pp. given (1976)