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印防己素 | 21416-53-5

印防己素结构式图片|21416-53-5结构式图片
印防己素
Picrotin
21416-53-5
C15H18O7
310.29922
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:印防己素结构式
329831464
印防己素价格
简介
Picrotin 是一种活性化合物,也是 picrotoxin(GABAA 受体 (GABAARs) 和甘氨酸受体 (GlyRs) 的拮抗剂)的成分之一。Picrotin 对甘氨酸受体 (GlyRs) 具有敏感性,IC50 值范围为 5.2 μM 至 106 μM。Picrotin 可用于神经传递的研究。
名称和标识符
MDL MFCD00868514
InChIKey RYEFFICCPKWYML-UHFFFAOYSA-N
Inchi InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
SMILES CC([C@@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(C[C@H]3O[C@@]43C(O[C@H]2[C@]14C)=O)O)(C)O
别名信息
- 中文别名 -
  • 苦亭
  • 苦亭 EP标准品
  • 印防己素
- 英文别名 -
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione,hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-,(1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-
  • PICROTIN
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione,hexahydro-2a-hydrox...
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione,hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8
  • PICROTIN(RG)
  • (-)-Picrotin
  • (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-Hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione
  • picrotoxin component 2
  • Picrotin
  • HMS502F18
  • Pikrotin
  • Spectrum_000413
  • KBio2_000893
  • Q-100267
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-
  • BRN 5302552
  • (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
  • (5S,8S,12S,14S,1R,3R,9R,13R)-1-hydroxy-14-(1-hydroxy-isopropyl)-13-methyl-4,7, 10-trioxapentacyclo[6.4.1.1<9,12>.0<3,5>.0<5,13>]tetradecane-6,11-dione
  • CHEBI:8205
  • Tox21_110806
  • NS00096985
  • (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione
  • BDBM50269961
  • Spectrum5_000421
  • GTPL4286
  • MS-24507
  • Spectrum4_001781
  • BSPBio_001885
  • SPECTRUM100346
  • NSC 129536
  • AI3-41570
  • 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR-(1a alpha,2a beta,3beta,6beta,6a beta,8aS*,8b beta,9S*))-
  • CAS-124-87-8
  • DSSTox_CID_25605
  • CHEMBL478523
  • KBioSS_000893
  • KBio2_003461
  • DSSTox_RID_80998
  • SPBio_000158
  • HMS1922N10
  • SMP1_000239
  • Spectrum2_000279
  • C09528
  • NCGC00142523-02
  • KBio2_006029
  • Picrotin (VAN)
  • Q27088386
  • Tox21_111261
  • SCHEMBL1688919
  • NINDS_000756
  • CCG-39837
  • U06Z6QD7N2
  • Spectrum3_000073
  • DivK1c_000756
  • KBioGR_002323
  • UNII-U06Z6QD7N2
  • 21416-53-5
  • NCGC00142523-04
  • NCGC00017246-02
  • IDI1_000756
  • AKOS024282616
  • Picrotin (from Anamirta cocculus seed)
  • DSSTox_GSID_45605
  • ST057242
  • PICROTIN [MI]
  • NSC-129536
  • KBio1_000756
  • KBio3_001105
  • SDCCGMLS-0066351.P001
  • MFCD00868514
  • picrotin
  • DTXSID80274161
  • NSC129536
  • MLS002207223
  • BDBM81474
  • CAS_124-87-8
  • MLS002707384
  • 1-Hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
  • FT-0630472
  • CHEMBL1881068
  • Picrotin, European Pharmacopoeia (EP) Reference Standard
  • 3,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)-
  • 3,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9S*)]-
  • SMR001306771
  • NCGC00181138-01
  • NSC_5311359
  • Picrotin, analytical standard
  • CHEBI:181758
  • [21416-53-5]
  • PICROTOXIN [124-87-8]
  • PICROTIN 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9R*)- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1a.alpha.,2a.beta.,3.beta.,6.beta.,6a.beta.,8aS*,8b.beta.,9S*)]- Picrotin Picrotin
  • 124-87-8
  • MLSMR
物化性质
实验特性
LogP -0.86720
PSA 105.59000
折射率 1.637
沸点 595.8°C at 760 mmHg
熔点 256-258°C
蒸气压 No date available
闪点 228.9°C
颜色与性状 No date available
比旋光度 D -64.7° (c = 2.31 in abs alc)
密度 1.59
计算特性
精确分子量 310.10500
氢键供体数量 2
氢键受体数量 7
可旋转化学键数量 1
同位素质量 310.105
重原子数量 22
复杂度 644
同位素原子数量 0
确定原子立构中心数量 8
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) -0.8
拓扑分子极性表面积 106A^2
相关文献
  • 1. Picrotoxane sesquiterpenoids: chemistry, chemo- and bio-syntheses and biological activities
    Qiang-Qiang Shi,Jiang-Jiang Tang,Jin-Ming Gao Nat. Prod. Rep. 2022 39 2096
  • 2. 293. Picrotoxin and tutin. Part V. The dehydration of picrotin and some alkaline degradations
    S. N. Slater,A. T. Wilson,M. Sutter,E. Schlittler J. Chem. Soc. 1952 1597
  • 3. 185. Picrotoxin and tutin. Part IV. The reducing properties and functional groups
    J. C. Benstead,H. V. Brewerton,J. R. Fletcher,M. Martin-Smith,S. N. Slater,A. T. Wilson J. Chem. Soc. 1952 1042
  • 4. 428. Picrotoxin and tutin. Part VI. Methylation and methanolysis
    J. C. Benstead,Roy Gee,R. B. Johns,M. Martin-Smith,S. N. Slater J. Chem. Soc. 1952 2292
  • 5. 607. Picrotoxin. Part VII. The chemistry of anhydropicrotin
    J. S. E. Holker,Alexander Robertson,J. H. Taylor,K. U. Holker,W. R. N. Williamson J. Chem. Soc. 1958 2987
  • 6. 922. Picrotoxin and tutin. Part VIII
    R. B. Johns,S. N. Slater,R. J. Woods,D. Brasch,Roy Gee J. Chem. Soc. 1956 4715
  • 7. Organic chemistry
    J. Chem. Soc. Abstr. 1916 110 i541
  • 8. Organic chemistry
    J. Chem. Soc. Abstr. 1881 40 705
  • 9. 230. Picrotoxin. Part I. The constitution of picrotic acid and the C-skeleton of picrotoxinin and picrotin
    Donald Mercer,Alexander Robertson,Robert S. Cahn J. Chem. Soc. 1935 997
  • 10. 738. Picrotoxin. Part V
    J. S. E. Holker,K. U. Holker,A. McGookin,Alexander Robertson,K. Sargeant,D. E. Hathway J. Chem. Soc. 1957 3746
专业数据库参考
PubChemId 329831464
参考资料
Reaxys RN
化合物详情(旧版)

SMILES

CC(O)(C)[C@H]1[C@H]2[C@@]3(O)[C@]4(C)[C@@]5(C(=O)O[C@@H]4[C@@H]1OC2=O)[C@@H](C3)O5

扩展阅读
苦亭 http://www.biopurify.cn/p-3192.html
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