Name: Eclalbasaponin I
Rating: 5 (10 reviews)

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HIT ID:HIT212665428
Cas No:158511-59-2
常用名:Eclalbasaponin I
别名:墨旱莲皂苷I
IUPAC:(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
IUPAC:(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChI key:ZKMRZIYTCZLEAV-VVJIWJAZSA-N

分子式:C42H68O14
分子量:796.992
氢键供体数 (HBD):9
氢键受体数 (HBA):13
LogP:1.3251187
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:16|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:16|

Eclalbasaponin I (Standard) 是 Eclalbasaponin I 的标准品。适用于定量分析、质量控制及生化实验等相关研究。Eclalbasaponin I 分离自鳢肠中，具有抗肿瘤作用，能够抑制肝癌细胞 smmc-7721 的增殖(IC50:111.1703 μg/ml)。

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