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Substance Name: Oenothein B
RN: 104987-36-2
InChIKey: SHYSVHSGJVNSLX-MQPGLQCDSA-N

Note

  • From Oenothera erythrosepala Bordas; exhibits strong antitumor activity against MM2 ascites tumors & inhibits the growth of Meth-A solid-type tumors in mice; 5 alpha reductase testosterone inhibitor.

Molecular Formula

  • C68-H48-O44

Molecular Weight

  • 1571.099
 
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Names and Synonyms

Name of Substance

  • Oenothein B

Systematic Name

  • D-Glucose, cyclic 4,6-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2-(2-((6,6'-dicarboxy-2,2',3,3',4'-pentahydroxy(1,1'-biphenyl)-4-yl)oxy)-3,4,5-trihydroxybenzoate) 3-(3,4,5-trihydroxybenzoate), cyclic ester with D-glucose 3-(3,4,5-trihydroxybenzoate), (2(S),4(S))-

Registry Numbers

CAS Registry Number

  • 104987-36-2

System Generated Number

  • 0104987362

Structure Descriptors

InChI

1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54+,55-,56+,57+,58-,67-,68+/m1/s1

InChIKey

SHYSVHSGJVNSLX-MQPGLQCDSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]([C@@H](O[C@H]3[C@@H]2OC(=O)c4cc(c(c(c4-c5c(cc(c(c5O)O)Oc6c(cc(c(c6O)O)O)C(=O)O[C@@H]7[C@H]([C@H]8[C@@H](COC(=O)c9cc(c(c(c9-c1c(cc(c(c1O)O)O)C(=O)O8)O)O)O)O[C@H]7O)OC(=O)c1cc(c(c(c1)O)O)O)C(=O)OC3)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)O