126-17-0

• 常用中文名：澳洲茄胺； 澳州茄胺
• 常用英文名：Solasodine
• CAS号：126-17-0
• 分子式：C₂₇H₄₃NO₂
• 分子量：413.636
• 相关类别： 天然产物 甾体化合物
• 发布时间：2018-05-31 08:00:00
• 更新时间：2024-01-02 15:50:52
• Solasodine(Purapuridine)是存在于茄科植物中的毒性生物碱,对宫颈癌细胞株(HeLa)和人髓性白血病细胞株(U937)有选择性的细胞毒性。

名称

• 中文名: 茄解定
• 英文名: Solasodine
• 中文别名: 澳洲茄铵; 澳洲茄胺
• 英文别名: (3b,22a,25R)-Spirosol-5-en-3-ol; Solanearpidine; Solasod-5-en-3β-ol; (3β,22α,25R)-Spirosol-5-en-3-ol; Solancarpidine; Solasod-5-en-3b-ol; Solasod-5-en-3β-ol (8CI); Purapuridine; MFCD00037844; EINECS 204-774-2; Solasod-5-en-3-β-ol; Solanidine-S; Solasodine; Spirosol-5-en-3-ol, (3β,22α,25R)-; D5-20bF,22aF,25aF,28-azaspirosten-3b-ol

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 537.9±50.0 °C at 760 mmHg
• 熔点: 284 °C (dec.)(lit.)
• 分子式: C₂₇H₄₃NO₂
• 分子量: 413.636
• 闪点: 279.1±30.1 °C
• 精确质量: 413.329376
• PSA: 41.49000
• LogP: 5.78
• 蒸汽压: 0.0±3.2 mmHg at 25°C
• 折射率: 1.572
• 储存条件: 2-8°C
• 水溶解性: 200 g/L (25 ºC)
• 分子结构:

  1、 摩尔折射率：121.27

  2、 摩尔体积（cm³/mol）：368.3

  3、 等张比容（90.2K）：956.8

  4、 表面张力（dyne/cm）：45.5

  5、 极化率（10^-24cm³）：48.07

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：5.4

  2、 氢键供体数量：2

  3、 氢键受体数量：3

  4、 可旋转化学键数量：0

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：41.5

  7、 重原子数量：30

  8、 表面电荷：0

  9、 复杂度：749

  10、同位素原子数量：0

  11、确定原子立构中心数量：11

  12、不确定原子立构中心数量：0

  13、确定化学键立构中心数量：0

  14、不确定化学键立构中心数量：0

  15、共价键单元数量：1

生物活性

• 描述: Solasodine(Purapuridine)是存在于茄科植物中的毒性生物碱,对宫颈癌细胞株(HeLa)和人髓性白血病细胞株(U937)有选择性的细胞毒性。
• 相关类别:
  信号通路 >> 细胞凋亡 >> MDM-2/p53
  天然产物 >> 生物碱
  研究领域 >> 癌症
• 参考文献:

  [1]. Sarthak Bhattacharya, et al. Isolation of Solasodine from the Unripe Fruits of Solanum xanthocarpum Schrad and Wendl.(Solanaceae) and it's Anti Cancer Activity against Hela and U937 Cell Lines.

  [2]. Lecanu L, et al. The naturally occurring steroid solasodine induces neurogenesis in vitro and in vivo. Neuroscience. 2011 Jun 2;183:251-64.

  [3]. Chauhan K, et al. Anticonvulsant activity of solasodine isolated from Solanum sisymbriifolium fruits in rodents. Pharm Biol. 2011 Feb;49(2):194-9.

  [4]. Gupta RS, et al. Effects of short-term treatment of solasodine on cauda epididymis in dogs. Indian J Exp Biol. 2002 Feb;40(2):169-73.

  [5]. Akhtar S, et al. Evaluation and Elucidation Studies of Natural Aglycones for Anticancer Potential using Apoptosis-Related Markers: An In silico Study. Interdiscip Sci. 2018 Jun;10(2):297-310.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : WF1300000 CHEMICAL NAME : Solasod-5-en-3-beta-ol CAS REGISTRY NUMBER : 126-17-0 BEILSTEIN REFERENCE NO. : 0094578 LAST UPDATED : 199612 DATA ITEMS CITED : 14 MOLECULAR FORMULA : C27-H43-N-O2 MOLECULAR WEIGHT : 413.71 WISWESSER LINE NOTATION : T F5 E5 B666 HXO OUTJ A1 E1 G1 RQ H-& BT6MXTJ E1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 4978 mg/kg TOXIC EFFECTS : Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 396 mg/kg TOXIC EFFECTS : Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 27500 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 24,469,1961 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 899 mg/kg TOXIC EFFECTS : Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 103 mg/kg TOXIC EFFECTS : Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased REFERENCE : FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 37,719,1974 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - hamster DOSE/DURATION : 1200 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 17,327,1978 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 4250 mg/kg/4W-I TOXIC EFFECTS : Brain and Coverings - other degenerative changes Kidney, Ureter, Bladder - interstitial nephritis Related to Chronic Data - death REFERENCE : FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 37,719,1974 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 3375 mg/kg/5W-I TOXIC EFFECTS : Liver - hepatitis (hepatocellular necrosis), zonal Liver - changes in liver weight Blood - changes in leukocyte (WBC) count REFERENCE : PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - cat DOSE/DURATION : 120 mg/kg/8D-I TOXIC EFFECTS : Related to Chronic Data - death REFERENCE : FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 24,469,1961 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 120 mg/kg SEX/DURATION : female 6-9 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) REFERENCE : LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,1187,1973 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal DOSE : 300 mg/kg SEX/DURATION : male 30 day(s) pre-mating TOXIC EFFECTS : Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct REFERENCE : IJANDP International Journal of Andrology. (Scriptor Publisher ApS, 15 Gasvaerksvej, DK-1656 Copenhagen V, Denmark) V.1- 1978- Volume(issue)/page/year: 5,295,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 15 gm/kg SEX/DURATION : male 150 day(s) pre-mating TOXIC EFFECTS : Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands REFERENCE : ANDRDQ Andrologia. (Grosse Verlag GmbH, Kurfuerstenstr. 112-113, D-1000 Berlin 30, Fed. Rep. Ger.) V.6- 1974- Volume(issue)/page/year: 21,542,1989 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1500 mg/kg SEX/DURATION : female 7 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) REFERENCE : BECTA6 Bulletin of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1966- Volume(issue)/page/year: 15,522,1976 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 1184 mg/kg SEX/DURATION : female 8 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System REFERENCE : RCOCB8 Research Communications in Chemical Pathology and Pharmacology. (PJD Pub. Ltd., P.O. Box 966, Westbury, NY 11590) V.1- 1970- Volume(issue)/page/year: 13,723,1976

安全

• 安全声明 (欧洲): S22-S24/25
• 危险品运输编码: NONH for all modes of transport
• RTECS号: WF1300000

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