40112-23-0 (棉酚,GOSSYPOL)

快速询单

结构式：

棉酚MOL文件

CAS号：

40112-23-0

中文名称：

棉酚

英文名称：

GOSSYPOL

分子式：

C₃₀H₃₀O₈

分子量：

518.554409503937

植物源：

白背黄花棯草棉黄花棯木棉心叶黄花棯野西瓜苗白背黄花棯草棉

棉酚(40112-23-0)名称与标识符

名称

英文别名：

GOSSYPOL;racemic-Gossypol;1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-bi naphthalene-8,8'-dicarbaldehyde;

标识符

InChIKey：

QBKSWRVVCFFDOT-UHFFFAOYSA-N

Inchi：

1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

SMILES：

CC(C1C2C(=C(C(C3C(O)=C4C(C(=C(C(=C4C=O)O)O)C(C)C)=CC=3C)=C(C=2)C)O)C(C=O)=C(O)C=1O)C

棉酚(40112-23-0)物化性质

实验特性

折射率 : 1.4900 (estimate)
沸点 : 522.63°C (rough estimate)
熔点 : 184°C
密度 : 1.1912 (rough estimate)

计算特性

精确分子量 : 518.194068
氢键供体数量 : 6
氢键受体数量 : 8
可旋转化学键数量 : 5
同位素质量 : 518.194068
重原子数量 : 38
复杂度 : 780
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
拓扑分子极性表面积 : 156

棉酚(40112-23-0)相关文献

1. Structure, properties of gossypol and its derivatives—from physiological activities to drug discovery and drug design
Yanxia Liu,Lulu Wang,Lin Zhao,Yagang Zhang Nat. Prod. Rep. 2022 39 1282
2. Antiviral activity and mechanism of gossypols: effects of the O2˙? production rate and the chirality
Bin Zhang,Yuxiu Liu,Ziwen Wang,Yongqiang Li,Qingmin Wang RSC Adv. 2017 7 10266
3. Double-layered hyaluronic acid/stearic acid-modified polyethyleneimine nanoparticles encapsulating (?)-gossypol: a nanocarrier for chiral anticancer drugs
Hao Liu,Ke Li,Lan Lan,Jingwen Ma,Yun Zeng,Liang Xu,Daocheng Wu J. Mater. Chem. B 2014 2 5238
4. Antimetastatic effects of gossypol on colon cancer cells by targeting the u-PA and FAK pathways
She-Fang Huang,Shu-Chen Chu,Li-Sung Hsu,Yu-Chen Tu,Pei-Ni Chen,Yih-Shou Hsieh Food Funct. 2019 10 8172
5. Antiviral mechanism study of gossypol and its Schiff base derivatives based on reactive oxygen species (ROS)
Bin Zhang,Ling Li,Yuxiu Liu,Qingmin Wang RSC Adv. 2016 6 87637
6. Gossypol induces apoptosis in ovarian cancer cells through oxidative stress
Jia Wang,Lixu Jin,Xiaoyu Li,Haiyun Deng,Yuling Chen,Qingquan Lian,Renshan Ge,Haiteng Deng Mol. BioSyst. 2013 9 1489
7. Tautomerism and stereodynamics in Schiff bases from gossypol and hemigossypol with N-aminoheterocycles
Esther Matamoros,Pedro Cintas,Juan Carlos Palacios Org. Biomol. Chem. 2019 17 6229
8. Intramolecular hydrogen bonds of gossypol imine derivatives
Oleksii M. Dykun,Viktor M. Anishchenko,Andrii M. Redko,Volodymyr I. Rybachenko Phys. Chem. Chem. Phys. 2023 25 12113
9. Intramolecular hydrogen bonds of gossypol imine derivatives
Oleksii M. Dykun,Viktor M. Anishchenko,Andrii M. Redko,Volodymyr I. Rybachenko Phys. Chem. Chem. Phys. 2023 25 12113
10. Spectroscopic and kinetic studies of the aldehyde–lactol tautomerization of gossypol in solution
Bronislaw Marciniak,Grzegorz Schroeder,Halina Kozubek,Bogumil Brzezinski J. Chem. Soc. Perkin Trans. 2 1991 1359