Name: Uralsaponin D
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214316243
Cas No:1262489-44-0
常用名:Uralsaponin D
IUPAC:(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-21-carboxylic acid
IUPAC:(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-21-carboxylic acid
InChI key:JHJRJJRSKZLTFQ-AEZYHTSRSA-N

分子式:C42H58O18
分子量:850.908
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@]3(C[C@@H](OC3=O)[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |t:18,TLB:15:1:4:6.7,11:9:4:6.7,THB:10:9:4:6.7|
SMILES:[H][C@@]12C[C@@]3(C[C@@H](OC3=O)[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |t:18,TLB:15:1:4:6.7,11:9:4:6.7,THB:10:9:4:6.7|

Uralsaponin D displayed the inhibition on the growth of cancer cells with IC50 at 18.3-41.6 μmol/L, it could significantly increase the cytotoxic activity after hydrolysis.

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