5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase编号: 129420
• 分子式: C15H10O6
• 平均质量: 286.2363
• 单一同位素质量: 286.04773804
• SMILES: c12c(oc(cc1=O)c1ccc(O)cc1)cc(O)c(c2O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
• InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
• InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC传统名: scutellarein
• 别名: 6-Hydroxyapigenin; 5,6,7,4'-tetrahydroxyflavone; Scutellarein; 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 4',5,6,7-Tetrahydroxyflavone

登记号

• CAS号: 529-53-3
• PubChem SID: 162223714
• PubChem CID: 5281697
• CHEMBL: 55415
• 维基百科标题: Scutellarein

理论计算性质

• Acid pKa: 6.802936
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.3821814
• LogD (pH = 7.4): 1.7025403
• Log P: 2.4031239
• 摩尔折射率: 74.8948 cm^3
• 极化性: 27.753477 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S201890

Scutellarein is a flavonoid that can be found in Scutellaria lateriflora. Scutellarein is a hydrolysis product of Scutellarein (S201900), its glucuronide conjugated analogue.

参考文献

• Qiu, F. et al.: Planta Med., 73, 363 (2007)
• Parajuli, P. et al.: Planta Med., 75, 41 (2007)
• Wang, Y. et al.: Xenobiotica, 41, 538 (2007)