5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase编号: 179743
• 分子式: C25H24O5
• 平均质量: 404.45506
• 单一同位素质量: 404.16237387
• SMILES: c12c(c3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C)occ(c1=O)c1ccc(cc1)O
• Canonical SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C
• InChI: InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
• InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC传统名: osajin; 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one
• 别名: Osajin; Osaiin

登记号

• CAS号: 482-53-1
• PubChem SID: 164235653
• PubChem CID: 95168

理论计算性质

• Acid pKa: 7.3685584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.0038347
• LogD (pH = 7.4): 5.6903663
• Log P: 6.0096283
• 摩尔折射率: 118.3382 cm^3
• 极化性: 44.42712 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder

药理学性质

• 生物活性机理: Inhibits proliferation of murine leukemia cells (L1210/0) and human T-lymphocyte cells

产品相关信息

• 生物来源: Isol. from fruit of Maclura pomifera (osage orange) root, Derris scandens, Erythrina variegata and Euchresta spp.
• 应用领域: Cytostatic