sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

• ChemBase编号: 73021
• 分子式: C9H9NaO5
• 平均质量: 220.15453
• 单一同位素质量: 220.03476767
• SMILES: c1(c(ccc(c1)CC(C(=O)[O-])O)O)O.[Na+]
• Canonical SMILES: [O-]C(=O)C(Cc1ccc(c(c1)O)O)O.[Na+]
• InChI: InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
• InChIKey: ZMMKVDBZTXUHFO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
• IUPAC传统名: sodium 3-(3,4-dihydroxyphenyl)lactate
• 别名: Sodium Danshensu

登记号

• CAS号: 67920-52-9
• PubChem SID: 162037941
• PubChem CID: 23711819

理论计算性质

• Acid pKa: 3.2582247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6451274
• LogD (pH = 7.4): -2.8628397
• Log P: 0.57736623
• 摩尔折射率: 58.2577 cm^3
• 极化性: 18.198748 Å^3
• 极化表面积: 100.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Sodium salt

详细说明

Selleck Chemicals - S2401

Research Area: Neurological Disease
Biological Activity:
Sodium Danshensu is a mono sodium of danshensu which is a compound isolated from Salvia miltiorrhiza Bge. Sodium danshensucan can significantly regulate PXR and CYP3A4. In thoracic arteries under basal tonus, sodium danshensu (0.3-3 g/L) produced a dose-dependent transient contraction. In phenylephrine-precontracted thoracic arteries with or without endothelium, low concentration (0.1-0.3 g/L) of sodium danshensu produced a weak contraction, while high concentrations (1-3 g/L) produced a pronounced vasodilator after a transient vasocontraction. Pre-incubation with sodium danshensu could inhibit vessel contraction induced by phenylephrine and potassium chloride in a concentration-dependent way. Sodium danshensu inhibited phenylephrine- and CaCl2-induced vasoconstriction in Ca2+-free medium. Pre-incubation with tetraethylammonium, a non-selective K+ channel blocker, and apamin, a small-conductance calcium-activated K+ channel blocker partially antagonized the relaxation response induced by sodium danshensu. [1][2]

参考文献

• Zhang N et al. Acta Pharmacol Sin. 2010 Apr;31(4):421-8.