5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 125966
• 分子式: C21H20O11
• 平均质量: 448.3769
• 单一同位素质量: 448.10056146
• SMILES: O=c1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c(oc2cc(O)cc(O)c12)c1ccc(O)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
• InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: astragalin
• 别名: Astragaline; asragalin; kaempferol-3-glucoside; Kaempferol 3-glucoside; Kaempferol 3-O-glucoside; Kaempferol-3-O-glucoside; Kaempferol-3-D-glucoside; Kaempferol-3-beta-monoglucoside; Kaempferol 3-O-β-D-glucopyranoside; Astragalin; Astragalin; Kaempferol 3-β-D-glucopyranoside; Kaempferol 3-glucoside; 3-(β-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; 3-Glucosylkaempferol; Astragalin; Kaempferol 3-β-D-glucopyranoside

登记号

• CAS号: 480-10-4
• MDL号: MFCD00075932
• Beilstein号: 100568
• PubChem SID: 162220309
• PubChem CID: 5282102
• CHEBI ID: 30200
• CHEMBL: 453290
• Chemspider ID: 4445311
• 维基百科标题: Astragalin

理论计算性质

• Acid pKa: 6.3723483
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): 0.10427076
• LogD (pH = 7.4): -0.99738866
• Log P: 0.15873003
• 摩尔折射率: 107.2946 cm^3
• 极化性: 41.517902 Å^3
• 极化表面积: 186.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder
• 密度: 1.791 g/mL

安全信息

• RTECS编号: DJ3080000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC); ≥97.0% (HPLC); 98.0
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H20O11

详细说明

Sigma Aldrich - 43951

Biochem/physiol Actions
Similar kaempferol glycosides reduce food intake and corresponding weight gain in Wistar rats.1The glucoside was not tested.

Sigma Aldrich - 79851

Biochem/physiol Actions
Similar kaempferol glycosides reduce food intake and corresponding weight gain in Wistar rats.1The glucoside was not tested.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 79851.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 68437

Biochem/physiol Actions
Similar kaempferol glycosides reduce food intake and corresponding weight gain in Wistar rats.1The glucoside was not tested.