3-[(E)-2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one

• ChemBase编号: 179761
• 分子式: C20H28O4
• 平均质量: 332.43392
• 单一同位素质量: 332.19875938
• SMILES: [C@]12(C([C@@]([C@@H](CC2)O)(CO)C)CCC(=C)C1/C=C/C1=CCOC1=O)C
• Canonical SMILES: OC[C@]1(C)[C@H](O)CC[C@@]2(C1CCC(=C)C2/C=C/C1=CCOC1=O)C
• InChI: InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15?,16?,17-,19+,20+/m1/s1
• InChIKey: XMJAJFVLHDIEHF-JMWYYFFJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-[(E)-2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one
• 别名: Dehydroandrographolide

登记号

• CAS号: 134418-28-3
• PubChem SID: 164235671
• PubChem CID: 16400335

理论计算性质

• Acid pKa: 14.394146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3753035
• LogD (pH = 7.4): 2.3753035
• Log P: 2.3753035
• 摩尔折射率: 94.6856 cm^3
• 极化性: 36.6591 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 生物来源: Constit. of Andrographis paniculata
• 应用领域: Hypotensive

参考文献

• Pharmacol.Res. (38, No. 6, 413-17, 1998) Cardiovascular activity of 14-deoxy-11,12-didehydroandrographolide in the anaesthetised rat and isolated right atria.