469-36-3 (gamma-谷维素,24-Methylenecycloartanyl ferulate)

CAS号:
469-36-3
中文名称:
gamma-谷维素
英文名称:
24-Methylenecycloartanyl ferulate
分子式:
C41H60O4
分子量:
616.912713050842
简介:
24-Methylenecycloartanyl ferulate 是一种 γ-谷维素化合物。24-Methylenecycloartanyl ferulate 能促进人乳腺癌细胞中的 parvin-beta 的表达。24-Methylenecycloartanyl ferulate 是潜在的 ATP 竞争性的 Akt1 抑制剂 (EC50= 33.3μM)。
API:

gamma-谷维素(469-36-3)名称与标识符

名称

中文别名:
gamma-谷维素;谷维醇;谷维素;
英文别名:
ORYZANOL;Oryzanol C;9,19-Cyclolanostan-3-ol,24-methylene-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3b)-;24-methylcycloartanyl ferulate;24-methylene cycloartanyl ferulate;24-methylenecycloartanol ferulate;24-methylenecycloartanol trans-ferulate;3-Feruloylchinasaeure;3-feruloylquinic acid;3-O-feruloylquinic acid;3-O-ferulyl-24-methylenecycloartanol;5-feruloylquinic acid;5-O-feruloyl quinic acid;24-Methylenecycloartanyl ferulate;DA-60080;24-Methylenecycloartanol, trans-ferulate;24-METHYLENECYCLOARTANOL FERULIC ACID ESTER;DTXCID30819980;AKOS040758150;E88710;CHEMBL226006;HF5P8298M3;UNII-HF5P8298M3;469-36-3;9,19-CYCLOLANOSTAN-3-OL, 24-METHYLENE-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3BETA)-;24-Methylenecycloartenol Ferulate;SCHEMBL6438953;Q27279898;BDBM50483934;9,19-CYCLOLANOSTAN-3-OL, 24-METHYLENE-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-;CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, 24-METHYLENE-9,19-CYCLO-9BETA-LANOSTAN-3BETA-YL ESTER;((1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((2R)-6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;9,19-CYCLO-9.BETA.-LANOSTAN-3.BETA.-OL, 24-METHYLENE-, 4-HYDROXY-3-METHOXYCINNAMATE;((1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-((2R)-6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;ORYZANOL C [MI];9,19-Cyclolanostan-3-ol, 24-methylene-, 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-;[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;JBSUVXVGZSMGDJ-YVMHCORFSA-N;DTXSID70872332;CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, 24-METHYLENE-9,19-CYCLO-9.BETA.-LANOSTAN-3.BETA.-YL ESTER;9,19-CYCLO-9BETA-LANOSTAN-3BETA-OL, 24-METHYLENE-, 4-HYDROXY-3-METHOXYCINNAMATE;CHEBI:176239;

标识符

InChIKey:
ZIWPYEIAPMTNTE-UHFFFAOYSA-N
Inchi:
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3
SMILES:
CC(C(CCC(C1CCC2C3(CCC4C(C(CCC54CC35CCC12C)OC(C=CC1C=CC(O)=C(OC)C=1)=O)(C)C)C)C)=C)C

gamma-谷维素(469-36-3)物化性质

实验特性

  • LogP : 10.39340
  • PSA : 55.76000

计算特性

  • 精确分子量 : 616.44900
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 10
  • 同位素质量 : 616.44916039g/mol
  • 重原子数量 : 45
  • 复杂度 : 1170
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 12.6
  • 拓扑分子极性表面积 : 55.8Ų