3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase编号: 127513
• 分子式: C15H10O5
• 平均质量: 270.2369
• 单一同位素质量: 270.05282342
• SMILES: O=c1c2c(oc(c1O)c1ccccc1)cc(O)cc2O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1
• InChI: InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
• InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC传统名: galangin
• 别名: 3,5,7-三羟基黄酮; Galangin; 3,5,7-Trihydroxy-2-phenyl-4H-chroMen-4-one; Galangin; 3,5,7-Trihydroxyflavone; Norizalpinin; 3,5,7-Trihydroxyflavone; 3,5,7-triOH-Flavone; Galangin

登记号

• CAS号: 548-83-4
• EC号: 208-960-4
• MDL号: MFCD00006833
• Beilstein号: 272179
• 默克索引号: 144339
• PubChem SID: 162221832; 24857027
• PubChem CID: 5281616
• CHEBI ID: 5262
• CHEMBL: 309490
• Chemspider ID: 4444935
• IUPHAR配体索引: 410
• KEGG ID: C10044
• 美国药典/FDA物质标识码: 142FWE6ECS
• 维基百科标题: Galangin

理论计算性质

• Acid pKa: 6.3832483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7102768
• LogD (pH = 7.4): 1.640693
• Log P: 2.76343
• 摩尔折射率: 72.9004 cm^3
• 极化性: 27.117981 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder
• 熔点: 214-215 °C(lit.); 214–215 °C; 214-216°C
• 密度: 1.579 g/mL

安全信息

• RTECS编号: LK9275500
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... ADORA2A(135), ADORA3(140), CYP1A2(1544)rat ... Adora1(29290), Adora2a(25369)

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H10O5

详细说明

Sigma Aldrich - 282200

包装
25, 100 mg in glass bottle
Biochem/physiol Actions
Galangin is a flavonoid found in medicinal herbs. An inhibitor of cancer cell proliferation, galangin is used to study mechanisms of genotoxicity induced by molecules such as benzo[a]pyrene (B(a)P) and oxidation. Galangin may be used to study the expression of the cytochrome P450 isozyme CYP1A1 and to inhibit CYP1A1 activity. Autophagy inducer.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 282200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.