(11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

• ChemBase编号: 72971
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: c12c(cc3c(c1)[C@@H]([C@@H]1[C@@H](C3c3cc(c(c(c3)OC)OC)OC)C(=O)OC1)O)OCO2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
• InChI: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18?,19-,20-/m0/s1
• InChIKey: YJGVMLPVUAXIQN-LBXUKJEYSA-N

名称和登记号

名称

• IUPAC标准名: (11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
• IUPAC传统名: (11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one
• 别名: Podofilox; Condylox; Podophyllotoxin

登记号

• CAS号: 518-28-5
• PubChem SID: 162037891
• PubChem CID: 12309632

理论计算性质

• Acid pKa: 14.015751
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6227983
• LogD (pH = 7.4): 1.6227982
• Log P: 1.6227983
• 摩尔折射率: 103.905 cm^3
• 极化性: 41.000076 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 4
• 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 - S2345

Research Area: Cancer
Biological Activity:
Podophyllotoxin(Podofilox) is a lignan (lignans) found in podophyllin resin from the roots of podophyllum plants. It is a potent spindle poison, toxic if taken internally, and has been used as a cathartic. It is very irritating to skin and mucous membranes, has keratolytic actions, has been used to treat warts and keratoses, and may have antineoplastic properties, as do some of its congeners and derivatives. [1]

参考文献

• http://www.drugbank.ca/drugs/DB01179