Dtxcid7010707 | 20562-02-1

• 物质功能分类: 原料药 - 抗生素类药物 - 其它抗生素类药
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: Dtxcid7010707
• 英文别名: (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• CAS: 20562-02-1
• 化学式: C₄₅H₇₃NO₁₅
• 分子量: 868.1
• InChiKey: ZGVSETXHNHBTRK-WWELWOLRSA-N

物化性质

• 熔点：
  285℃ (dec.)
• 沸点：
  780.78°C (rough estimate)
• 密度：
  1.40±0.1 g/cm3 (20 ºC 760 Torr)
• 溶解度：
  甲醇（微溶，加热），吡啶（微溶，超声处理），水（微溶，加热）
• LogP：
  5.670 (est)
• 颜色/状态：
  SLENDER NEEDLES FROM 85% ALC
• 旋光度：
  SPECIFIC OPTICAL ROTATION: -60 DEG @ 20 °C/D (PYRIDINE)
• 解离常数：
  PK @ 15 °C= 6.66; K= 2.2X10-7

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  61
• 可旋转键数：
  8
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  241
• 氢给体数：
  9
• 氢受体数：
  16

ADMET

毒理性

• 副作用

神经毒素 - 其他中枢神经系统神经毒素

Neurotoxin - Other CNS neurotoxin

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

毒理性

• 人类毒性摘录

低浓度的α-茄碱能刺激培养的人类成纤维细胞的生长，而较高浓度（大于30微克/毫升）则具有显著的抑制作用。放射自显影研究表明，细胞生长的刺激是由于G1期的缩短。用高剂量的α-茄碱处理的细胞的福尔根显微密度测量显示G2期细胞异常积累。由于α-茄碱对细胞生长的刺激或抑制作用，它可能作为人类致畸剂。

LOW CONCN OF ALPHA-SOLANINE STIMULATED THE GROWTH OF CULTURED HUMAN FIBROBLASTS, WHILE HIGHER CONCN (GREATER THAN 30 MUG/ML) HAD A MARKEDLY INHIBITORY EFFECT. AUTORADIOGRAPHIC STUDIES INDICATED THAT THE STIMULATION OF CELL GROWTH WAS DUE TO A SHORTENING OF THE G1 PHASE. FEULGEN MICRODENSITOMETRY OF CELLS TREATED WITH HIGH DOSES OF ALPHA-SOLANINE REVEALED AN ABNORMAL ACCUM OF CELLS IN G2. BY VIRTUE OF EITHER ITS STIMULATORY OR ITS INHIBITORY EFFECT ON CELL GROWTH, ALPHA-SOLANINE COULD ACT AS A HUMAN TERATOGEN.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 人类毒性摘录

发芽土豆的摄入已被描述为致命中毒，但土豆中通常的浓度（小于0.01%）没有毒性意义。

FATAL POISONING HAS BEEN DESCRIBED FROM THE INGESTION OF SPROUTING POTATOES, BUT THE USUAL CONCN IN POTATOES (LESS THAN 0.01%) HAS NO TOXIC SIGNIFICANCE.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

/SOLANINE/...对消化道粘膜产生直接刺激作用，并且一旦被吸收进入血液，会引起红细胞的溶血。它还会产生中枢神经系统的兴奋随后是抑制，抑制呼吸和运动中枢，并且在大量摄入的情况下，会导致心脏骤停。

/SOLANINE/...EXERTS A DIRECT IRRITANT EFFECT ON THE MUCOUS MEMBRANES OF THE ALIMENTARY TRACT AND, ON ABSORPTION INTO THE BLOOD STREAM, BRINGS ABOUT HEMOLYSIS OF THE RED CELLS. IT ALSO PRODUCES CENTRAL NERVOUS SYSTEM STIMULATION FOLLOWED BY DEPRESSION, DEPRESSION OF THE RESP AND MOTOR CENTERS AND, IN LARGE DOSES, CARDIAC ARREST.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

土豆摄入中毒的类型包括：1）神经型，主要表现为昏迷和抑郁症状；这通常与2）胃型一起出现，其特征是流涎、呕吐、腹泻和其它胃肠道刺激的迹象；以及3）发疹型，伴随溃疡性口炎、结膜炎、腹泻和腿部出现水泡和鳞片状湿疹。

...TYPES OF POISONING FROM INGESTION OF POTATOES: 1) A NERVOUS FORM IN WHICH SIGNS OF STUPOR AND DEPRESSION PREDOMINATE; THIS IS USUALLY SEEN TOGETHER WITH 2) THE GASTRIC TYPE, CHARACTERIZED BY SALIVATION, VOMITING, DIARRHEA AND OTHER SIGNS OF GI IRRITATION; AND 3) AN EXANTHEMATOUS FORM, ASSOC WITH ULCERATIVE STOMATITIS, CONJUNCTIVITIS, DIARRHEA AND A VESICULAR AND SCURFY ECZEMA OF THE LEGS.

来源:Hazardous Substances Data Bank (HSDB)

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  Xn
• 安全说明：
  S1,S24/25,S25,S45
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  29399990
• 危险品运输编号：
  UN 1544
• 包装等级：
  III
• 危险类别：
  6.1(b)

制备方法与用途

生物活性方面，α-茄碱是马铃薯中的一种重要甾体类生物碱，具有抑制癌细胞生长并诱导其凋亡的能力。

文献信息

• Further syntheses of cyproterone acetate
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP1359154A1

  公开（公告）日：2003-11-05

  The present invention relates to improved methods for synthesising cyproterone acetate (17α-Acetoxy-6-chloro-1α, 2α-methylene-4,6-pregnadiene-3,20-dione) from solasodine. The methods of the invention are shorter as those of the prior art and therefore more economic.

  本发明涉及从索拉索丁合成环丙孕酮醋酸酯（17α-乙酰氧基-6-氯-1α，2α-亚甲基-4,6-孕二烯-3,20-二酮）的改进方法。本发明的方法比先前技术更短，因此更经济。
• AhR mediators
  申请人：Krutmann Jean

  公开号：US20090028804A1

  公开（公告）日：2009-01-29

  The invention relates to a method for finding and assessing agonists [and] antagonists of the aryl hydrocarbon receptor (Ah receptor; AhR), to the agonists and antagonists themselves and to uses thereof.

  这项发明涉及一种用于寻找和评估芳香族羟基化合物受体（Ah受体；AhR）的激动剂和拮抗剂的方法，以及这些激动剂和拮抗剂本身及其用途。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• NOVEL SOLANIDINE-DERIVED COMPOUNDS
  申请人：UNIVERSITÉ DE PICARDIE JULES VERNE

  公开号：US20160152659A1

  公开（公告）日：2016-06-02

  Novel solanidine-derived compounds, the synthesis method thereof and the uses of same in the fields of phytosanitary protection and health. In particular, the novel compounds have toxic and/or repellent properties in relation to aphids, as well as other properties.

  小说类的索拉尼丁衍生化合物，其合成方法以及在植物保护和健康领域中的用途。特别是，这些新型化合物具有对蚜虫具有毒性和/或驱避性质，以及其他性质。
• METHODS AND COMPOSITIONS FOR TREATING INFECTION
  申请人：UNIVERSITY OF ROCHESTER

  公开号：US20150238473A1

  公开（公告）日：2015-08-27

  Provided herein are compositions and methods for treating or preventing infection.

  本文提供了用于治疗或预防感染的组合物和方法。