23444-65-7 (紫草素,Alkannin)

结构式:
CAS号:
23444-65-7
中文名称:
紫草素
英文名称:
Alkannin
分子式:
C16H16O5
分子量:
288.295245170593
简介:
Alkannin 是一种有效且特异性的肿瘤型丙酮酸激酶-M2 (PKM2) 抑制剂。Alkannin 不抑制 PKM1 和丙酮酸激酶-L (PKL)。Alkannin 可作于抗肿瘤的研究。

紫草素(23444-65-7)名称与标识符

名称

中文别名:
阿卡宁;紫草素;紫草素; 5,8-二羟基-2-[(1S)-1-羟基-4-甲基戊-3-烯基]萘-1,4-二酮;
英文别名:
1,4-Naphthalenedione,5,8-dihydroxy-6-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-;(S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;(S)-5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione;1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)- (9ci);5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;Arnebin-4;Nsc 291845;SHIKALKIN;5,8-Dihydroxy-6-[(1S)-1-hydroxy-4-methyl-3-penten-1-yl]-1,4-naphthalenedione;Alkanet extract;Alkanet extract, inspissated;Alkanna red;Alkannin;Anchusa acid;Anchusin;C.I. 75530;C.I. Natural Red 20;(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquinone;SCHEMBL33968;Anchusin (VAN);NSC-94524;HY-119874;Cerven prirodni 20 [Czech];(-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone;5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-en-1-yl]-1,4-dihydronaphthalene-1,4-dione;5,8-DIHYDROXY-2-((1S)-1-HYDROXY-4-METHYLPENT-3-EN-1-YL)NAPHTHALENE-1,4-DIONE;23444-65-7;DTXSID201029621;1ST165849;NSC 94524;1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-;(-)-5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone;5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione;Anchusaic acid;ALKANNIN(RG);shikonin;(-)-5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione;(-)-(1-Hydroxy-3-isohexenyl)naphthazarine;517-88-4;AC-26870;C.I. Natural Red 20 (VAN);ALKANNIN [MI];BDBM50271717;1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-;075CRZ9995;CS-0078216;5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;CHEMBL28457;Alkanna red (VAN);BDBM50597697;NSC 407295;Cerven prirodni 20;Anchusa acid (VAN);3-08-00-04089 (Beilstein Handbook Reference);EINECS 208-245-7;BRN 3213296;Q418237;Alkannin (VAN);CHEMBL4127840;1,4-NAPHTHOQUINONE, 5,8-DIHYDROXY-6-(1-HYDROXY-4-METHYL-3-PENTENYL)-, (-)-;NS00080494;CHEBI:2578;AKOS025401887;Arnebin IV;1,4-Naphthalenedione, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-;Alkannin, analytical standard;(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione;E103;(-)-Alkannin;UNII-075CRZ9995;C.I. 75530 (VAN);5,8-Dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthalenedione, (S)-;58-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-14-dione;AS-83713;PD137692;NEZONWMXZKDMKF-JTQLQIEISA-N;(-)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone; (-)-Alkannin; Alkanna red; Anchusa acid; Anchusin;

标识符

InChIKey:
NEZONWMXZKDMKF-JTQLQIEISA-N
Inchi:
1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
SMILES:
O[C@@H](C/C=C(\C)/C)C1=CC(C2C(=CC=C(C=2C1=O)O)O)=O

紫草素(23444-65-7)物化性质

实验特性

  • LogP : 2.12040
  • PSA : 94.83000
  • 折射率 : 1.6200 (estimate)
  • 沸点 : 350.53°C (rough estimate)
  • 熔点 : 149°C
  • 蒸气压 : 0.0±1.6 mmHg at 25°C
  • 闪点 : 311°C
  • 溶解度 : Very 微溶 (0.12 g/L) (25 ºC),
  • 颜色与性状 : No data available
  • 密度 : 1.373±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 288.1
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 288.1
  • 重原子数量 : 21
  • 复杂度 : 501
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 3
  • 拓扑分子极性表面积 : 94.8A^2

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