1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase编号: 172527
• 分子式: C24H26O6
• 平均质量: 410.45964
• 单一同位素质量: 410.17293855
• SMILES: c1(c(cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)O)OC
• Canonical SMILES: COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O
• InChI: InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
• InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC传统名: mangostin
• 别名: 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone; α-Mangosten; α-Mangostin; NSC 139154; NSC 27593; NSC 30552; Mangostin; α-Mangostin

登记号

• CAS号: 6147-11-1
• PubChem SID: 164228437
• PubChem CID: 5281650

理论计算性质

• Acid pKa: 7.236241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.9905405
• LogD (pH = 7.4): 5.5431156
• Log P: 5.998407
• 摩尔折射率: 117.7078 cm^3
• 极化性: 44.2436 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow powder; Yellow Solid
• 熔点: 182-184°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M164500

It was isolated from Garcinia mangostana Linn (Guttiferae). It is an anti-inflammatory agent.

参考文献

• Chairungsrilerd, N., et al.: Planta Med., 62, 471 (1996)
• Chen, Y., et al.: Biochem. Pharmacol., 59, 1445 (1996)
• Matsumoto, K., et al.: Bioorg. Med. Chem., 12, 5799 (1996)
• Ramprasath, V., et al.: Biol. Pharm. Bull., 27, 2028 (1996)