Chem
J-GLOBAL ID：200907083680385354   Nikkaji number：J8.811K

Withaferin A

ウィタフェリンA
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C28H38O6
Molecular formula furigana： C28-H38-O6
Molecular weight： 470.606
InChI： InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
InChI key： DBRXOUCRJQVYJQ-CKNDUULBSA-N
SMILES： C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]54[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1CC(=C(CO)C(=O)O1)C
Systematic name  (5)：
  • (22R)-5,6β-エポキシ-4β,22,27-トリヒドロキシ-1-オキソ-5β-エルゴスタ-2,24-ジエン-26-酸δ-ラクトン
  • (20S)-4β-ヒドロキシ-5β,6β-エポキシ-20-[(R)-2,3-ジヒドロ-4-メチル-5-(ヒドロキシメチル)-6-オキソ-6H-ピラン-2-イル]プレグナ-2-エン-1-オン
  • (20S)-4β-ヒドロキシ-20-[4-メチル-5-(ヒドロキシメチル)-6-オキソ-3,6-ジヒドロ-2H-ピラン-2β-イル]-5,6β-エポキシ-5β-プレグナ-2-エン-1-オン
  • (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-ヒドロキシ-15-[(1S)-1-[(2R)-5-(ヒドロキシメチル)-4-メチル-6-オキソ-3,6-ジヒドロ-2H-ピラン-2-イル]エチル]-2,16-ジメチル-8-オキサペンタシクロ[9.7.0.02,7.07,9.012,16]オクタデカ-4-エン-3-オン
  • (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]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Other name (7)：
  • ウィタフェリンA
  • NSC 101088
  • Withaferin A
  • (22R)-5,6β-Epoxy-4β,22,27-trihydroxy-1-oxo-5β-ergosta-2,24-dien-26-oic acid δ-lactone
  • (20S)-4β-Hydroxy-5β,6β-epoxy-20-[(R)-2,3-dihydro-4-methyl-5-(hydroxymethyl)-6-oxo-6H-pyran-2-yl]pregna-2-ene-1-one
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CAS registry number： 5119-48-2
KEGG COMPOUND： C08841
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