Name: Lup-20(29)-en-28-oic acid
Rating: 5 (10 reviews)

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HIT ID:HIT212665841
Cas No:848784-85-0
常用名:Lup-20(29)-en-28-oic acid
别名:白头翁皂苷D, Pulsatilla saponin D, （-）白头翁皂苷D
IUPAC:(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
IUPAC:(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-{[(2S,3R,4S,5S)-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChI key:XFCSYQCYIKSNBB-WZGBEVHGSA-N

分子式:C47H76O17
分子量:913.108
氢键供体数 (HBD):10
氢键受体数 (HBA):17
LogP:1.7237059
SMILES:C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)=C)[C@]2(C)CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SMILES:C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)=C)[C@]2(C)CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Lup-20(29)-en-28-oic acid exhibits anticancer activities in various cancer types by inhibiting autophagic flux and synergistically enhancing the effectiveness of chemotherapeutic agents against HeLa cells. Pulsatilla saponin D demonstrates strong haemolytic activity.

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