7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

• ChemBase编号: 130762
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: c1cc(ccc1c1coc2c(c1=O)ccc(c2[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
• InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
• IUPAC传统名: puerarin
• 别名: 8-(β-D-吡喃葡糖基-7-羟基-3-(4-羟苯基)-4H-1-苯并吡喃-4-酮; 葛根素; 8-(β-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one; Puerarin

登记号

• CAS号: 3681-99-0
• MDL号: MFCD00076007
• Beilstein号: 64198
• PubChem SID: 24887971; 162225040; 24898665
• PubChem CID: 5281807

理论计算性质

• Acid pKa: 6.0298758
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.13829933
• LogD (pH = 7.4): -1.3562676
• Log P: -0.026883194
• 摩尔折射率: 102.8203 cm^3
• 极化性: 40.101902 Å^3
• 极化表面积: 156.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

安全信息

• RTECS编号: UO5216000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: mouse ... Aldh1a2(19378), Maoa(17161)

产品相关信息

• 纯度: ~80% (HPLC); ≥98.0% (HPLC); 99.0
• 级别: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C21H20O9

详细说明

Sigma Aldrich - 82435

Biochem/physiol Actions
Isoflavone component of kudzu. Reduces anxiety symptoms associated with alcohol withdrawal.1