(2E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 128064
• 分子式: C21H22O4
• 平均质量: 338.39698
• 单一同位素质量: 338.15180918
• SMILES: CC(C)(C=C)c1c(cc(c(c1)/C=C/C(=O)c1ccc(cc1)O)OC)O
• Canonical SMILES: C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC)(C)C
• InChI: InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
• InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one; 3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: licochalcone A
• 别名: Licochalcone a; Licochalcone A; (E)-3-[5-(1,1-Dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-2-propen-1-one; 4′,4-Dihydroxy-3-α,α-dimethylallyl-6-methoxychalcone; Licochalcone A

登记号

• CAS号: 58749-22-7
• MDL号: MFCD01417903
• Beilstein号: 4534154
• PubChem SID: 162222380
• PubChem CID: 5318998
• 维基百科标题: Licochalcone_A

理论计算性质

• Acid pKa: 7.8304925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8091483
• LogD (pH = 7.4): 4.671471
• Log P: 4.8111606
• 摩尔折射率: 100.613 cm^3
• 极化性: 38.021023 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UB8755000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22; R20, R21, R22
• 安全公开号: 36/37; S36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C21H22O4

详细说明

Sigma Aldrich - 68783

Biochem/physiol Actions
Inhibits vegetative growth of spore-forming bacteria, B. subtilis and other food-contaminating microorganisms.
General description
Licochalcone A is a potent membrane-active agent that transforms normal erythrocytes into echinocytes.1 A novel flavanoid which has demonstrated significant antitumor activity.2