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Substance Name: Cornusiin C
RN: 108906-53-2
InChIKey: DKWBPKQHAPBPBK-IIJAWXDASA-N

Note

  • Isolated from Cornus officinalis.

Molecular Formula

  • C102-H74-O66

Molecular Weight

  • 2339.6416
 
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Names and Synonyms

Name of Substance

  • Cornusiin C

Systematic Name

  • D-Glucose, cyclic 4-2':6-2-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-3-(3,4,5-trihydroxybenzoate), 2-ester with D-glucose cyclic 4-2':(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboylate) 2,3-bis(3,4,5-trihydroxybenzoate), 2'-ester with D-glucose cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 3-(3,4,5-trihydroxybenzoate), stereoisomer

Registry Numbers

CAS Registry Number

  • 108906-53-2

System Generated Number

  • 0108906532

Structure Descriptors

InChI

1S/C102H74O65/c103-33-1-21(2-34(104)59(33)117)88(136)162-82-79-51(156-100(148)85(82)165-91(139)24-7-39(109)62(120)40(110)8-24)19-152-94(142)30-16-48(69(127)75(133)57(30)55-28(97(145)159-79)13-44(114)66(124)73(55)131)154-47-10-25(9-41(111)63(47)121)92(140)166-86-83(163-89(137)22-3-35(105)60(118)36(106)4-22)80-52(157-101(86)149)20-153-95(143)31-17-49(70(128)76(134)58(31)56-29(98(146)160-80)14-45(115)67(125)74(56)132)155-78-32(15-46(116)68(126)77(78)135)99(147)167-87-84(164-90(138)23-5-37(107)61(119)38(108)6-23)81-50(158-102(87)150)18-151-93(141)26-11-42(112)64(122)71(129)53(26)54-27(96(144)161-81)12-43(113)65(123)72(54)130/h1-17,50-52,79-87,100-135,148-150H,18-20H2/t50-,51?,52-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1

InChIKey

DKWBPKQHAPBPBK-IIJAWXDASA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c5c(cc(c(c5O)O)O)C(=O)O3)O)O)O)OC([C@@H]2OC(=O)c6cc(c(c(c6Oc7cc8c(c(c7O)O)-c9c(cc(c(c9O)O)O)C(=O)O[C@@H]1[C@@H](COC8=O)OC([C@@H]([C@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)Oc1cc2c(c(c1O)O)-c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@H](C(OC1COC2=O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)O)O