Name: 3β-Methoxy-2,3-dihydrowithaferin A
Rating: 5 (10 reviews)

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HIT ID:HIT214314462
Cas No:73365-94-3
常用名:3β-Methoxy-2,3-dihydrowithaferin A
常用名:3β-Methoxy-2,3-dihydrowithaferin A
别名:Quresimin A, 3β-甲氧基-2,3-二氢醉茄素 A, 3beta-Methoxy-2,3-dihydrowithaferin A
别名:Quresimin A, 3β-甲氧基-2,3-二氢醉茄素 A, 3beta-Methoxy-2,3-dihydrowithaferin A
IUPAC:(1S,2R,5S,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,5S,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-QAYSIJLNSA-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)C[C@H](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)C[C@H](OC)[C@H](O)[C@@]13O2 |t:17|

3β-Methoxy-2,3-dihydrowithaferin As是一种发现于Withania somnifera的天然的醉茄内酯，对ROR-alpha具有抑制活性(IC50=11.3 µM)。

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