Chem
J-GLOBAL ID：200907033746834514   Nikkaji number：J490.822H

Punicacortein A

プニカコルテイン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： C27H22O18
Molecular formula furigana： C27-H22-O18
Molecular weight： 634.455
InChI： InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
InChI key： TXPZOUVETLGUPE-MEZSAOBOSA-N
SMILES： OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)c3[C@H](O)[C@@H]1OC(=O)c23
Systematic name  (3)：
  • (15β)-11-デ(6-カルボキシ-2,3,4-トリヒドロキシフェニル)ネオベスカリン17-(3,4,5-トリヒドロキシベンゾアート)
  • (1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-ヘプタヒドロキシ-12,17-ジオキソ-13,16-ジオキサテトラシクロ[13.3.1.05,18.06,11]ノナデカ-1(18),2,4,6,8,10-ヘキサエン-14-イル]-1,3-ジヒドロキシプロパン-2-イル 3,4,5-トリヒドロキシベンゾアート
  • (1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate
Other name (5)：
  • プニカコルテインC
  • Punicacortein C
  • (15β)-11-De(6-carboxy-2,3,4-trihydroxyphenyl)neovescalin 17-(3,4,5-trihydroxybenzoate)
  • プニカコルテインA
  • Punicacortein A
CAS registry number： 103488-35-3
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