(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 179741
• 分子式: C15H20O2
• 平均质量: 232.3181
• 单一同位素质量: 232.14632988
• SMILES: C1(=O)C(=C)[C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C
• Canonical SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
• InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
• InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• 别名: Helenin

登记号

• CAS号: 546-43-0
• PubChem SID: 164235651
• PubChem CID: 72724

理论计算性质

• LogD (pH = 7.4): 3.3000417
• Log P: 3.3000417
• 摩尔折射率: 67.2699 cm^3
• 极化性: 26.452253 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3000417

分子性质

药理学性质

• 生物活性机理: Potent inhibitors of transcription factor NF-kappaB

产品相关信息

• 生物来源: Constit. of Inula helenium, Inula racemosa and Inula grandis
• 应用领域: Anthelmintic; Phytoncide

参考文献

• Med.Parazitol.Parazit.Bolezni (1995, No. 3, 41-42, 1995)
• Technology in the manufacture of antiparasitic drugs. 4. Development of a procedure for preparing the anthelmintic bromoxan in micronized form and evaluation of its fasciolacide activity. (Russ. ).