1259933-02-2 ((3aR)-3-亚甲基-4α-(异丁酰氧基)-5β-[(S)-1-甲基-4-羟基丁基]-6-甲基-2,3,3AApha,4,7,7aalpha-六氢苯并呋喃-2-酮,(3aR)-3-Methylene-4alpha-(isobutyryloxy)-5beta-[(S)-1-methyl-4-hydroxybutyl]-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-2-one)

CAS号:
1259933-02-2
中文名称:
(3aR)-3-亚甲基-4α-(异丁酰氧基)-5β-[(S)-1-甲基-4-羟基丁基]-6-甲基-2,3,3AApha,4,7,7aalpha-六氢苯并呋喃-2-酮
英文名称:
(3aR)-3-Methylene-4alpha-(isobutyryloxy)-5beta-[(S)-1-methyl-4-hydroxybutyl]-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-2-one
分子式:
C19H28O5
分子量:
336.422626495361
简介:
6-O-Isobutyrylbritannilactone 是一种天然的黑素生成抑制剂。6-O-Isobutyrylbritannilactone 是一种倍半萜,可从英菊花中分离得到。6-O-Isobutyrylbritannilactone 抑制 IBMX (HY-12318) 诱导 B16F10 细胞产生黑色素。6-O-Isobutyrylbritannilactone 也调控 ERK、PI3K/AKT 和 CREB,在斑马鱼胚胎模型中显示出抗黑色素原活性。
植物源:

(3aR)-3-亚甲基-4α-(异丁酰氧基)-5β-[(S)-1-甲基-4-羟基丁基]-6-甲基-2,3,3AApha,4,7,7aalpha-六氢苯并呋喃-2-酮(1259933-02-2)名称与标识符

名称

英文别名:
6alpha-isobutyryloxy-1-hydroxy-4alphaH-1,10-secoeudesma-5(10),11(13)-dien-12,8beta-olide;(3aR)-3-Methylene-4alpha-(isobutyryloxy)-5beta-[(S)-1-methyl-4-hydroxybutyl]-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-2-one;Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester;6-O-Isobutyrylbritannilactone;AKOS040738237;NCGC00385882-01;1259933-02-2;Compound NP-019308;NCGC00385882-01_C19H28O5_Propanoic acid, 2-methyl-, (3aR,4S,7aR)-2,3,3a,4,7,7a-hexahydro-5-[(1S)-4-hydroxy-1-methylbutyl]-6-methyl-3-methylene-2-oxo-4-benzofuranyl ester;NS00097451;HY-N10802;(3aR,4S,7aR)-5-((S)-5-Hydroxypentan-2-yl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-4-yl isobutyrate;CS-0636400;G68009;[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate;

标识符

InChIKey:
RIFCMNAQMNUNKD-ASTDHERZSA-N
Inchi:
1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3/t11-,14+,16+,17+/m0/s1
SMILES:
O1C(C(=C)[C@H]2[C@@H](C([C@@H](C)CCCO)=C(C)C[C@@H]12)OC(C(C)C)=O)=O

(3aR)-3-亚甲基-4α-(异丁酰氧基)-5β-[(S)-1-甲基-4-羟基丁基]-6-甲基-2,3,3AApha,4,7,7aalpha-六氢苯并呋喃-2-酮(1259933-02-2)物化性质

计算特性

  • 精确分子量 : 336.19367399g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 7
  • 同位素质量 : 336.19367399g/mol
  • 重原子数量 : 24
  • 复杂度 : 560
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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
  • 疏水参数计算参考值(XlogP) : 2.4
  • 拓扑分子极性表面积 : 72.8

(3aR)-3-亚甲基-4α-(异丁酰氧基)-5β-[(S)-1-甲基-4-羟基丁基]-6-甲基-2,3,3AApha,4,7,7aalpha-六氢苯并呋喃-2-酮(1259933-02-2)推荐厂家 更多厂家(6)