1259-86-5 (乐园树酮,(+)-Glaucarubinone)

CAS号:
1259-86-5
中文名称:
乐园树酮
英文名称:
(+)-Glaucarubinone
分子式:
C25H34O10
分子量:
494.53
简介:
(+)-Glaucarubinone 是一种有效的激活蛋白-1 AP-1 抑制剂,EC50 值为 0.13 µM。(+)-Glaucarubinone 显示无细胞毒性.

乐园树酮(1259-86-5)名称与标识符

名称

中文别名:
(+)-乐园树酮;乐园树酮;
英文别名:
Picras-3-ene-2,16-dione,11,20-epoxy-1,11,12-trihydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)- (9CI);Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b,11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione;glaucarubinone;(+)-Glaucarubinone;MLS002703011;Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,11.beta.,12.alpha.,15.beta.(S)]-;NSC 277286;SCHEMBL1276887;DTXSID201317402;Butyric acid, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b,11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1,11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione;Butyric acid, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione;AC1L9BOD;[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate;CHEBI:5371;NCI60_000722;C08763;NSC-132791;CHEMBL458347;(S)-(1R,2R,3R,3aS,3a1S,4R,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-3,8,11a-trimethyl-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromen-4-yl 2-hydroxy-2-methylbutanoate;Q27106736;NSC132791;Neuro_000064;SMR001566819;Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, {[1.beta.,} 11.beta.,12.alpha.,15.beta.(S)]-;(trihydroxy-trimethyl-dioxo-[?]yl) 2-hydroxy-2-methyl-butanoate;NSC-277286;NSC277286;Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3ab,4,7,7aa,11,11a,11ba-octahydro-1a,2a,4b, 11b-tetrahydroxy-3a,8,11ab-trimethyl-2H-1, {11cb-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6abH)-dione};CHEMBL1728992;Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta., 11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1, {11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,} 6a.beta.H)-dione;Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-, [1.beta.,11.beta.,12.alpha.,15.beta.(S)]-;Butyric acid, 2-hydroxy-2-methyl-, 4-ester with 1,3a.beta.,4,7,7a.alpha.,11,11a,11b.alpha.-octahydro-1.alpha.,2.alpha.,4.beta.,11.beta.-tetrahydroxy-3.alpha.,8,11a.beta.-trimethyl-2H-1,11c.beta.-(epoxymethano)phenanthro[10,1-bc]pyran-5,10(3H,6a.beta.H)-dione;

标识符

InChIKey:
WRBGCYVAJRRQKP-STDAJNJZSA-N
Inchi:
1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1
SMILES:
O1C[C@@]23[C@H]4C[C@H]5C(C)=CC([C@H]([C@]5(C)[C@H]2[C@@]1([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O4)OC([C@](C)(CC)O)=O)O)O)O)=O

乐园树酮(1259-86-5)物化性质

实验特性

  • LogP : -0.15110
  • PSA : 159.82000
  • 折射率 : 1.611
  • 沸点 : 714.1°Cat760mmHg
  • 闪点 : 240.7°C
  • 颜色与性状 : Powder
  • 密度 : 1.44

计算特性

  • 精确分子量 : 494.21500
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 494.215
  • 重原子数量 : 35
  • 复杂度 : 1020
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 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) : 0.1
  • 拓扑分子极性表面积 : 160A^2

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