2,3-Dihydro-3-methoxywithaferin A | CAS 21902-96-5 | AnyMole

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HIT214315527

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HIT214315527

HIT ID:HIT214315527
Cas No:21902-96-5
常用名:2,3-Dihydro-3-methoxywithaferin A
常用名:2,3-Dihydro-3-methoxywithaferin A
IUPAC:(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one
IUPAC:(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one
InChI key:MKTMIPAPOLDOQT-JNGZIRSDSA-N

分子式:C29H42O7
分子量:502.648
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)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)CC(OC)[C@H](O)[C@@]13O2 |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)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)CC(OC)[C@H](O)[C@@]13O2 |t:17|

2,3-Dihydro-3-methoxywithaferin A is a natural withanolide , is cytotoxic to human cancer cells, and is a candidate anticancer natural compound. It protects normal cells against stress.

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