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Substance Name: Nobotanin K
RN: 119683-39-5
InChIKey: SBXMDNAULQWWDX-UHFFFAOYSA-N

Note

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

Molecular Formula

  • C164-H108-O104

Molecular Weight

  • 3744.57
 
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Names and Synonyms

Name of Substance

  • Nobotanin K

Systematic Name

  • Nobatanin K

Registry Numbers

CAS Registry Number

  • 119683-39-5

System Generated Number

  • 0119683395

Structure Descriptors

InChI

1S/C164H110O104/c165-50-1-30(2-51(166)91(50)187)141(222)242-26-75-131(135-138(161(249-75)265-143(224)32-5-54(169)93(189)55(170)6-32)262-152(233)40-16-65(180)100(196)115(211)83(40)82-39(151(232)258-135)15-64(179)99(195)114(82)210)255-158(239)47-20-69(184)105(201)123(219)126(47)246-72-23-44-88(120(216)108(72)204)85-37(13-62(177)102(198)117(85)213)149(230)253-129-77(29-245-147(44)228)251-163(267-145(226)34-9-58(173)95(191)59(174)10-34)137-133(129)259-156(237)45-24-73(109(205)121(217)89(45)86-42(154(235)261-137)18-67(182)103(199)118(86)214)247-127-48(21-70(185)106(202)124(127)220)159(240)256-132-76(27-243-142(223)31-3-52(167)92(188)53(168)4-31)250-162(266-144(225)33-7-56(171)94(190)57(172)8-33)139-136(132)260-157(238)46-25-74(110(206)122(218)90(46)87-43(155(236)263-139)19-68(183)104(200)119(87)215)248-128-49(22-71(186)107(203)125(128)221)160(241)268-164-140-134(257-150(231)38-14-63(178)98(194)113(209)81(38)84-41(153(234)264-140)17-66(181)101(197)116(84)212)130-78(252-164)28-244-146(227)35-11-60(175)96(192)111(207)79(35)80-36(148(229)254-130)12-61(176)97(193)112(80)208/h1-25,75-78,129-140,161-221H,26-29H2

InChIKey

SBXMDNAULQWWDX-UHFFFAOYSA-N

Smiles

c1(c(Oc2cc3C(O[C@@H]4[C@@H]([C@@H](O[C@@H]5COC(c6cc(Oc7c(C(O[C@@H]8[C@@H]9[C@@H](OC(c%10cc(O)c(c(c%10c%10c(C(O9)=O)cc(c(O)c%10O)O)O)O)=O)[C@@H](O[C@@H]8COC(c8cc(O)c(c(c8)O)O)=O)OC(c8cc(O)c(c(c8)O)O)=O)=O)cc(c(c7O)O)O)c(c(c6c6c(C(O[C@@H]45)=O)cc(c(O)c6O)O)O)O)=O)OC(c4cc(O)c(c(c4)O)O)=O)OC(c4c(c3c(c2O)O)c(O)c(c(c4)O)O)=O)=O)c(c(c(O)c1)O)O)C(O[C@@H]1[C@@H]2[C@@H](OC(c3cc(O)c(c(c3c3c(C(O2)=O)cc(c(O)c3O)Oc2c(C(O[C@@H]3[C@@H]4[C@@H](OC(c5cc(O)c(c(c5c5c(C(O4)=O)cc(c(O)c5O)O)O)O)=O)[C@@H]4[C@@H](O3)COC(c3c(c(O)c(c(c3)O)O)c3c(C(O4)=O)cc(c(O)c3O)O)=O)=O)cc(c(c2O)O)O)O)O)=O)[C@@H](O[C@@H]1COC(c1cc(O)c(c(c1)O)O)=O)OC(c1cc(O)c(c(c1)O)O)=O)=O