Name: 4-oxo-27-TBDMS Withaferin A
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214320711
Cas No:1214886-31-3
常用名:4-oxo-27-TBDMS Withaferin A
IUPAC:(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-ene-3,6-dione
IUPAC:(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-ene-3,6-dione
InChI key:RZWFBNOFUAHADD-VTYRCZOESA-N

分子式:C34H50O6Si
分子量:582.853
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(CO[Si](C)(C)C(C)(C)C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=CC(=O)[C@@]13O2 |c:44,t:17|
SMILES:[H][C@@]12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@]5([H])CC(C)=C(CO[Si](C)(C)C(C)(C)C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=CC(=O)[C@@]13O2 |c:44,t:17|

4-oxo-27-TBDMS Withaferin A is a derivative of the steroidal lactone withaferin A that has anticancer activity.1 It is cytotoxic to A2780 ovarian cancer cells (IC50 = 17 μM) but not to carboplatin-resistant A2780 (A2780/CP70) cells (IC50 = >100 μM). It is selective for A2780 cells over non-cancerous ARPE19 cells (IC50 = 1,660 μM). 4-oxo-27-TBDMS Withaferin A induces DNA fragmentation in A2780 cells.

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