Chem
J-GLOBAL ID：200907065273058553   Nikkaji number：J747.704J

(Z)-Senegasaponin C

(Z)-セネガサポニンC
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C77H114O37
Molecular formula furigana： C77-H114-O37
Molecular weight： 1631.722
InChI： InChI=1S/C77H114O37/c1-31-59(110-64-54(92)49(87)42(29-102-64)107-66-55(93)50(88)46(84)39(26-78)105-66)53(91)58(96)65(103-31)112-62-61(111-67-56(94)52(90)48(86)41(108-67)28-101-33(3)81)60(109-45(83)17-12-34-10-13-35(100-9)14-11-34)32(2)104-69(62)114-71(99)76-21-20-72(4,5)24-37(76)36-15-16-43-73(6)25-38(82)63(113-68-57(95)51(89)47(85)40(27-79)106-68)75(8,70(97)98)44(73)18-19-74(43,7)77(36,30-80)23-22-76/h10-15,17,31-32,37-44,46-69,78-80,82,84-96H,16,18-30H2,1-9H3,(H,97,98)/b17-12-/t31-,32+,37-,38-,39+,40+,41+,42+,43+,44+,46-,47+,48+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,73+,74+,75-,76-,77-/m0/s1
InChI key： KLCJWKBDNZSUNW-YYPJROJHSA-N
SMILES： COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]2O)cc1
Systematic name  (3)：
  • 2β,27-ジヒドロキシ-3β-(β-D-グルコピラノシルオキシ)オレアナ-12-エン-23,28-二酸28-[2-O-[4-O-(4-O-β-D-ガラクトピラノシル-β-D-キシロピラノシル)-α-L-ラムノピラノシル]-3-O-(6-O-アセチル-β-D-グルコピラノシル)-4-O-(4-メトキシ-cis-シンナモイル)-β-D-フコピラノシル]
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(アセチルオキシ)メチル]-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-3,4-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-5-{[(2Z)-3-(4-メトキシフェニル)プロパ-2-エノイル]オキシ}-6-メチルオキサン-2-イル]オキシ}カルボニル)-2-ヒドロキシ-6b-(ヒドロキシメチル)-4,6a,11,11,14b-ペンタメチル-3-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-4-カルボン酸
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Other name (3)：
  • (Z)-セネガサポニンC
  • (Z)-Senegasaponin C
  • 2β,27-Dihydroxy-3β-(β-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid 28-[2-O-[4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-α-L-rhamnopyranosyl]-3-O-(6-O-acetyl-β-D-glucopyranosyl)-4-O-(4-methoxy-cis-cinnamoyl)-β-D-fucopyranosyl] ester
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