4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

• ChemBase编号: 125637
• 分子式: C36H54O4
• 平均质量: 550.81156
• 单一同位素质量: 550.40221021
• SMILES: CC1(C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(=C(C1(C(=O)C(C)CC)C2=O)O)CC=C(C)C)CCC=C(C)C
• Canonical SMILES: CCC(C(=O)C12C(=C(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC(C2(C)CCC=C(C)C)CC=C(C)C)O)C
• InChI: InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3
• InChIKey: DHPDSOCOUJHGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
• IUPAC传统名: adhyperforin
• 别名: Adhyperforin

登记号

• CAS号: 143183-63-5
• PubChem SID: 162219987
• PubChem CID: 9963735; 44427224
• CHEMBL: 388948
• Chemspider ID: 23287670
• 维基百科标题: Adhyperforin

理论计算性质

• Acid pKa: 6.3279104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 10.050768
• LogD (pH = 7.4): 9.005038
• Log P: 10.110928
• 摩尔折射率: 171.2835 cm^3
• 极化性: 65.23486 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Over-the-counter