3,4,5,6-tetrahydroxy-9H-xanthen-9-one hydrate

• ChemBase编号: 154885
• 分子式: C13H10O7
• 平均质量: 278.2143
• 单一同位素质量: 278.04265266
• SMILES: c1cc(c(c2c1c(=O)c1ccc(c(c1o2)O)O)O)O.O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c(c2=O)ccc(c1O)O.O
• InChI: InChI=1S/C13H8O6.H2O/c14-7-3-1-5-9(16)6-2-4-8(15)11(18)13(6)19-12(5)10(7)17;/h1-4,14-15,17-18H;1H2
• InChIKey: ZFTTXYRPFMYDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5,6-tetrahydroxy-9H-xanthen-9-one hydrate
• IUPAC传统名: 3,4,5,6-tetrahydroxyxanthen-9-one hydrate
• 别名: 3,4,5,6-Tetrahydroxy-9H-xanthen-9-one hydrate; MB7; 3,4,5,6-Tetrahydroxyxanthone hydrate

登记号

• CAS号: 99420-08-3(anhydrous)
• MDL号: MFCD18432705
• PubChem SID: 162249023
• PubChem CID: 71312018

理论计算性质

• Acid pKa: 7.2662225
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7380295
• LogD (pH = 7.4): 1.30085
• Log P: 1.745379
• 摩尔折射率: 64.7399 cm^3
• 极化性: 24.499102 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: light brown to brown

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H8O6 · xH2O

详细说明

Sigma Aldrich - T5955

Biochem/physiol Actions
3,4,5,6-Tetrahydroxyxanthone is a Na/K-ATPase inihibitor that inhibits pump function without activating the kinase signaling function. It inhibits Na/K ATPase pump action with an affinity comparable to ouabain, but does not alter Na or ATP affinity, is not blocked by potassium, and it does not activate the Src complex or downstream kinases.