6-beta-acetoxy-3-beta(beta-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide
- 中文别名：海葱素
- 中文释义：红海葱;海葱葡苷
- 英文别名：scilliroside;
3β-(β-D-glucopyranosyloxy)-17β-(2-oxo-2H-pyran-5-yl)-14β-androst-4-ene-6β,8,14-triol 6-acetate;
Silmurin;
(3β,6β)-6-(acetyloxy)-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide;
Scilliroside, (3.β.,6.β.)-
- CAS No.：507-60-8
- 分子式：C32H44O12
- 分子量：0
- 精确分子量：620.28300
- PSA：196.35000
- InChI：The Key: LSMIOFMZNVEEBR-ICLSSMQGSA-N
- 分子结构式：
物化性质
- 密度：
- 1.45g/cm3
- 沸点：
- 794.4ºC at 760mmHg
- 闪点：
- 252.3ºC
- 折射率：
- 1.621
安全信息
- 密度：
- 1.45g/cm3
- 沸点：
- 794.4ºC at 760mmHg
- 闪点：
- 252.3ºC
- 折射率：
- 1.621
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- VR3520000
- CHEMICAL NAME :
- Scilliroside, (3-beta,6-beta)-
- CAS REGISTRY NUMBER :
- 507-60-8
- BEILSTEIN REFERENCE NO. :
- 0074900
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 15
- MOLECULAR FORMULA :
- C32-H44-O12
- MOLECULAR WEIGHT :
- 620.76
- WISWESSER LINE NOTATION :
- L E5 B666 MUTJ A1 E1 IQ JQ LOV1 F- ET6OVJ& OO- BT6OTJ CQ DQ EQ F1Q -GLU
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 27,189,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 430 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- GUCHAZ Guide to the Chemicals Used in Crop Protection. (Information Canada, 171 Slater St., Ottawa, Ont., Canada) Volume(issue)/page/year: 6,466,1973
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1250 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - muscle weakness Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 91,15,1947
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 800 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 30,397,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 350 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- DEVEAA Defense des Vegetaux. (Federation Nationale des Groupements de Protection des Cultures, 149, rue de Bercy, 75595 Paris Cedex, 12, France) V.1- 1947- Volume(issue)/page/year: 43(255-256),17,1989
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 471 ug/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 8,391,1952
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 30,397,1979
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 1500 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 27,189,1976
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 800 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 27,189,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 130 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 103,420,1951
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - pig
- DOSE/DURATION :
- 417 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 27,189,1976
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - chicken
- DOSE/DURATION :
- 400 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 85DPAN "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976 Volume(issue)/page/year: -,-,1971/1976 *** REVIEWS *** TOXICOLOGY REVIEW 85ELDJ "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963 Volume(issue)/page/year: -,194,1963 TOXICOLOGY REVIEW 85ELDJ "Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963 Volume(issue)/page/year: -,74,1963 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：153.48
2、 摩尔体积（cm3/mol）：426.3
3、 等张比容（90.2K）：1251.0
4、 表面张力（dyne/cm）：74.1
5、 极化率（10-24cm3）：60.84
计算化学数据
1.疏水参数计算参考值（XlogP）:-0.4
2.氢键供体数量:6
3.氢键受体数量:12
4.可旋转化学键数量:6
5.互变异构体数量:无
6.拓扑分子极性表面积192
7.重原子数量:44
8.表面电荷:0
9.复杂度:1280
10.同位素原子数量:0
11.确定原子立构中心数量:13
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
