(3E)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

• ChemBase编号: 72918
• 分子式: C20H30O5
• 平均质量: 350.4492
• 单一同位素质量: 350.20932406
• SMILES: [C@@H]1([C@]([C@@H]2[C@@](CC1)([C@@H](C(=C)CC2)C/C=C\1/C(=O)OCC1O)C)(CO)C)O
• Canonical SMILES: OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\C(O)COC1=O)C
• InChI: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15?,16+,17-,19+,20+/m1/s1
• InChIKey: BOJKULTULYSRAS-NXIQKPQYSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
• IUPAC传统名: (3E)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
• 别名: Andrographolide

登记号

• CAS号: 5508-58-7
• PubChem SID: 162037838
• PubChem CID: 15922990

理论计算性质

• Acid pKa: 13.477876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6623217
• LogD (pH = 7.4): 1.6623213
• Log P: 1.6623217
• 摩尔折射率: 94.9305 cm^3
• 极化性: 37.537582 Å^3
• 极化表面积: 86.99 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: Free Base

详细说明

Selleck Chemicals - S2261

Research Area: Cancer
Biological Activity:
Andrographolide is a labdane diterpenoid that is the main bioactive component of the medicinal plant Andrographis paniculata. [1] It is an extremely bitter substance extracted from the stem and leaves of the andrographis paniculata, which is grown for medicinal purposes in China and India. It has been shown to be effective against certain cancers and is an effective purgative. [2]

参考文献

• http://en.wikipedia.org/wiki/Andrographolide