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Substance Name: Chebulagic acid
RN: 23094-71-5
InChIKey: HGJXAVROWQLCTP-VMXBZOPGSA-N

Note

  • Also inhibits COX-2.

Classification Codes

  • Antineoplastic Agents
  • Enzyme Inhibitors
  • Lipoxygenase Inhibitors
  • Topoisomerase I Inhibitors
  • Topoisomerase Inhibitors

Molecular Formula

  • C41-H30-O27

Molecular Weight

  • 954.661
 
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Names and Synonyms

Name of Substance

  • Chebulagic acid

Synonyms

  • Chebulagic acid
  • NSC 342674

Systematic Name

  • beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-5:4-1-ester with (5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, stereoisomer

Registry Numbers

CAS Registry Number

  • 23094-71-5

System Generated Number

  • 0023094715

Structure Descriptors

InChI

1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31?,33-,34+,41-/m0/s1

InChIKey

HGJXAVROWQLCTP-VMXBZOPGSA-N

Smiles

c12c(C(O[C@H]3[C@@H]4OC([C@@H](CC(=O)O)[C@H]5c6c(C(O[C@H]3[C@@H](O[C@@H]4COC(c3cc(O)c(c(c13)O)O)=O)OC(c1cc(O)c(c(c1)O)O)=O)=O)cc(c(O)c6OC(=O)[C@H]5O)O)=O)=O)cc(c(O)c2O)O