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Substance Name: Nobotanin E
RN: 113866-94-7
InChIKey: SZEKZKHKLROZHR-OCYWMNPBSA-N

Note

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

Molecular Formula

  • C123-H84-O78

Molecular Weight

  • 2809.9386
 
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Names and Synonyms

Name of Substance

  • Nobotanin E

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 113866-94-7

System Generated Number

  • 0113866947

Structure Descriptors

InChI

1S/C123H84O78/c124-39-1-24(2-40(125)70(39)142)106(167)182-21-59-98(101-104(121(187-59)199-108(169)26-5-43(128)72(144)44(129)6-26)197-115(176)32-14-52(137)77(149)87(159)64(32)62-30(113(174)193-101)12-50(135)75(147)85(62)157)191-119(180)37-17-55(140)81(153)93(165)95(37)185-57-19-35-68(91(163)83(57)155)66-29(11-49(134)79(151)89(66)161)112(173)190-97-61(23-184-111(35)172)189-123(201-110(171)28-9-47(132)74(146)48(133)10-28)103-100(97)195-118(179)36-20-58(84(156)92(164)69(36)67-34(117(178)196-103)16-54(139)80(152)90(67)162)186-96-38(18-56(141)82(154)94(96)166)120(181)192-99-60(22-183-107(168)25-3-41(126)71(143)42(127)4-25)188-122(200-109(170)27-7-45(130)73(145)46(131)8-27)105-102(99)194-114(175)31-13-51(136)76(148)86(158)63(31)65-33(116(177)198-105)15-53(138)78(150)88(65)160/h1-20,59-61,97-105,121-166H,21-23H2/t59-,60-,61-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1

InChIKey

SZEKZKHKLROZHR-OCYWMNPBSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5-c6c(cc(c(c6O)O)O)C(=O)O3)O)O)O)OC(=O)c7cc(c(c(c7Oc8cc9c(c(c8O)O)-c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](COC9=O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H](O[C@H]([C@H]2[C@H]1OC(=O)c1cc(c(c(c1-c1c(cc(c(c1O)O)O)C(=O)O2)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)COC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O