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Substance Name: Nobotanin B
RN: 104696-16-4
InChIKey: UPSJPQLJWPINFL-UUUNESOFSA-N

Note

  • An ellagitannin; inhibitor of poly ADP-ribose glycohydrolase; suppresses mouse mammary tumor virus expression.

Molecular Formula

  • C82-H56-O52

Molecular Weight

  • 1873.29
 
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Names and Synonyms

Name of Substance

  • Nobotanin B

Systematic Name

  • beta-D-Glucopyranose, cyclic 2-2:3-2'-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate), cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), ester with beta-D-glucopyranose cyclic 2,3-(4,4'5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,6-bis(3,4,5-trihydroxybenzoate), (2(S(S)),4(S))-

Registry Numbers

CAS Registry Number

  • 104696-16-4

System Generated Number

  • 0104696164

Structure Descriptors

InChI

1S/C82H56O52/c83-26-1-17(2-27(84)47(26)95)72(112)127-64-36(93)5-16(6-37(64)94)71(111)122-14-39-65(67-69(81(121)125-39)132-78(118)23-11-34(91)52(100)59(107)44(23)43-21(76(116)130-67)9-32(89)51(99)58(43)106)129-80(120)25-12-35(92)54(102)62(110)63(25)124-38-13-24-46(61(109)55(38)103)45-22(10-33(90)53(101)60(45)108)77(117)131-68-66-40(126-82(70(68)133-79(24)119)134-73(113)18-3-28(85)48(96)29(86)4-18)15-123-74(114)19-7-30(87)49(97)56(104)41(19)42-20(75(115)128-66)8-31(88)50(98)57(42)105/h1-13,39-40,65-70,81-110,121H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82+/m1/s1

InChIKey

UPSJPQLJWPINFL-UUUNESOFSA-N

Smiles

c1(cc(O)c(c(c1)O)O)C(O[C@@H]1O[C@H]2[C@H]([C@@H]3OC(c4c(c(c(c(c4)O)O)O)c4c(cc(c(c4O)O)Oc4c(c(O)c(O)cc4C(=O)O[C@H]4[C@H]5[C@@H](OC(c6c(c7c(C(O5)=O)cc(c(c7O)O)O)c(c(c(c6)O)O)O)=O)[C@@H](O[C@@H]4COC(=O)c4cc(O)c(OC(c5cc(c(c(c5)O)O)O)=O)c(O)c4)O)O)C(O[C@@H]13)=O)=O)OC(c1c(c(c(c(c1)O)O)O)c1c(cc(O)c(c1O)O)C(OC2)=O)=O)=O