(3S)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

• ChemBase编号: 175759
• 分子式: C19H14O4
• 平均质量: 306.31206
• 单一同位素质量: 306.08920893
• SMILES: c1cc(c2c(c1)C(=O)c1c(C2=O)ccc2c1C(=O)C[C@H](C2)C)O
• Canonical SMILES: C[C@@H]1CC(=O)c2c(C1)ccc1c2C(=O)c2c(C1=O)c(O)ccc2
• InChI: InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
• InChIKey: ZAWXOCUFQSQDJS-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-8-hydroxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione
• IUPAC传统名: (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-tetraphene-1,7,12-trione
• 别名: (S)-Ochromycinone, (+)-Ochromycinone, Deoxytetrangomycin, STA-21(3S)-3,4-Dihydro-8-hydroxy-3-methyl-Benz[a]anthracene-1,7,12(2H)-trione; Ochromycinone

登记号

• CAS号: 28882-53-3
• PubChem SID: 164231669
• PubChem CID: 11808929

理论计算性质

• Acid pKa: 9.023065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8599095
• LogD (pH = 7.4): 3.8498964
• Log P: 3.8600388
• 摩尔折射率: 85.9492 cm^3
• 极化性: 32.439083 Å^3
• 极化表面积: 71.44 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: Chloroform; Ethyl Acetate; Methanol
• 外观: Orange Solid
• 熔点: 160-162°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - O150000

An angucycline antibiotic. A novel Stat3 selective inhibitor. It inhibits Stat3 dimerazation and DNA binding as well as Stat3-dependent luciferase reporter activity.

参考文献

• Song, H., et al.: Natl. Acad. Sci. USA, 102, 4700 (2005)