Chem
J-GLOBAL ID：200907021304183826   Nikkaji number：J13.222E

Tinyatoxin

チニアトキシン
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： C35H36O8
Molecular formula furigana： C35-H36-O8
Molecular weight： 584.665
InChI： InChI=1S/C35H36O8/c1-20(2)33-17-22(4)35-27(31(33)41-34(42-33,43-35)18-24-8-6-5-7-9-24)16-26(19-32(39)28(35)14-21(3)30(32)38)40-29(37)15-23-10-12-25(36)13-11-23/h5-14,16,22,27-28,31,36,39H,1,15,17-19H2,2-4H3/t22-,27+,28-,31-,32-,33-,34-,35-/m1/s1
InChI key： QMDJZEBSYNYZLA-IDNVUCMXSA-N
SMILES： C[C@@H]1C[C@@]2(O[C@@]3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)OC(=O)Cc1ccc(O)cc1)C(=C)C
Systematic name  (3)：
  • (2S)-3aβ,3bβ,6,6a,9aα,10,11,11a-オクタヒドロ-6aβ-ヒドロキシ-11aβ-(1-メチルエテニル)-8,10α-ジメチル-5-[[(4-ヒドロキシフェニル)アセチル]オキシ]-2-フェニルメチル-7H-2,9bα-エポキシアズレノ[5,4-e]-1,3-ベンゾジオキソール-7-オン
  • (1R,2R,6R,10S,11R,13S,15R,17R)-13-ベンジル-6-ヒドロキシ-4,17-ジメチル-5-オキソ-15-(プロパ-1-エン-2-イル)-12,14,18-トリオキサペンタシクロ[11.4.1.01,10.02,6.011,15]オクタデカ-3,8-ジエン-8-イル 2-(4-ヒドロキシフェニル)アセタート
  • (1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl 2-(4-hydroxyphenyl)acetate
Other name (5)：
  • チニアトキシン
  • 6,7-デエポキシ-6,7-ジデヒドロ-5-デオキシ-21-デフェニル-21-ベンジルダフネトキシン20-(4-ヒドロキシベンゼンアセタート)
  • Tinyatoxin
  • 6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-benzyldaphnetoxin 20-(4-hydroxybenzeneacetate)
  • (2S)-3aβ,3bβ,6,6a,9aα,10,11,11a-Octahydro-6aβ-hydroxy-11aβ-(1-methylethenyl)-8,10α-dimethyl-5-[[(4-hydroxyphenyl)acetyl]oxy]-2-phenylmethyl-7H-2,9bα-epoxyazuleno[5,4-e]-1,3-benzodioxol-7-one
CAS registry number： 58821-95-7
KEGG COMPOUND： C09201
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