CAS: 158511-59-2; (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl (4Ar,5R,6As,6Br,8Ar,10S,12Ar,12Br,14Bs)-5-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-Octadecahydropicene-4A(2H)-Carboxylate

该化合物是一种三叶虫素,一种以其表面活性特性和潜在生物活动而闻名的化合物,来源于某些热带地区的植物物种Ecalbasopsis stellatifolia,该化合物通常呈现一种复杂的结构,其特点是带有糖糖糖的类固醇脊椎,有助于其溶解性以及与生物膜的相互作用.Eclalbasaponin I由于具有潜在的反炎,抗微生物和细胞毒性特性,因此对药理学研究产生了兴趣.此外,它与许多沙邦因人一样,可能有能力形成小鼠,这样在制剂中使用时可以提高其他化合物的生物利用率.它独特的结构特征和生物活动使它成为自然产品化学和药物开发的兴趣主体.然而,还需要进一步研究,以充分阐明其行动和潜在治疗应用机制.

英文名称(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl (4Ar,5R,6As,6Br,8Ar,10S,12Ar,12Br,14Bs)-5-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-Octadecahydropicene-4A(2H)-Carboxylate
中文名称墨旱莲皂苷I
IUPAC名称(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate
其它别名Eclalbasaponin I; (3β,16α)-3-(β-D-Glucopyranosyloxy)-16-Hydroxyolean-12-En-28-Oic Acid β-D-Glucopyranosyl Ester; Eclalbasaponin I【(+)-Eclalbasaponin I】; Olean-12-En-28-Oic Acid, 3-(β-D-Glucopyranosyloxy)-16-Hydroxy-, β-D-Glucopyranosyl Ester, (3β,16α)-; Eclalbasaponin I,Inhibit,Inhibitor; Eclalbasaponin I-Rm; Eclalbasaponin I, 10 Mm In Dmso
CAS编号158511-59-2
MFCD编号:MFCD21608448
分子式:C42H68O14分子量:796.99
产品CID: 791838
产品分类生物化工 → 提取物 → 植物提取物

相似结构搜索
InChIKey: ZKMRZIYTCZLEAV-VVJIWJAZSA-N
InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-1
计算化学: 氢键受体数14.0氢键供体数9.0可旋转键数7.0

物理性质

沸点874.8±65.0 °C(预测)
密度1.37±0.1 g/cm3(预测)
pKa:12.52±0.70(预测)
PSA:236.06
LogP:1.2871
溶解性DMSO: 100 mg/mL (125.47 Mm; Need Ultrasonic)
外观形态类白色至淡黄色固体
储存条件4°C, 避光

MSDS等安全信息

WGK Germany3

上下游产品

eclalbasaponin VI

合成工艺路线路线简述

📜Eclalbasaponin Vi 以 1,4-二氧六环,吡啶用作溶剂,化学反应 3.0H,反应生成墨旱莲皂苷i
参考文献:Studies On The Constituents Of Compositae Plants. Part Ii. Oleanane Glycosides From Eclipta Alba.
标题:Studies On The Constituents Of Compositae Plants. Part Ii. Oleanane Glycosides From Eclipta Alba.
摘要:From The Whole Parts Of Eclipta Alba Hassk.,Six New Oleanane Triterpene Glycosides,Named Eclalbasaponins I-Vi (1-6),Were Isolated. The Structures Of 1-6 Were Characterized As Echinocystic Acid Glycosides,And Of Those,5 And 6 Were Revealed To Be Sulfated Saponins On The Basis Of Chemical And Spectral Data.
Doi:10.1248/cpb.42.1336

海关参考信息

2901210000-乙烯
2901220000-丙烯
2905122000-异丙醇
2905310000-1,2-乙二醇
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详情请参考：📖 海关编码查询和海关进出口税则

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合成参考文献

参考文献:10.1248/cpb.42.1336
摘要:YAHARA S, DING N, NOHARA T. Studies on the Constituents of Compositae Plants. Part II. Oleanane Glycosides from Eclipta alba. Chem. Pharm. Bull. 1994;42(6):1336–8. doi: 10.1248/cpb.42.1336.