Chem
J-GLOBAL ID：200907093082762416   Nikkaji number：J701.583F

Senegasaponin b

セネガサポニンb
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： C69H102O31
Molecular formula furigana： C69-H102-O31
Molecular weight： 1427.544
InChI： InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34-,35-,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1
InChI key： FVWWKTQCICTOAX-QQJABJKRSA-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)cc1
Systematic name  (4)：
  • 3β-(β-D-グルコピラノシルオキシ)-2β,27-ジヒドロキシオレアナ-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)-6-デオキシ-α-L-マンノピラノシル]-4-O-(4-メトキシ-trans-シンナモイル)-6-デオキシ-β-D-ガラクトピラノシル]
  • 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]-4-O-[(E)-3-(4-メトキシフェニル)-1-オキソ-2-プロペニル]-β-D-フコピラノシル]
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-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}-4-ヒドロキシ-5-{[(2E)-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,5R,6R)-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}-4-hydroxy-5-{[(2E)-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 (6)：
  • (E)-セネガサポニンb
  • (E)-Senegasaponin b
  • 3β-(β-D-Glucopyranosyloxy)-2β,27-dihydroxyolean-12-ene-23,28-dioic acid 28-[2-O-[4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-6-deoxy-α-L-mannopyranosyl]-4-O-(4-methoxy-trans-cinnamoyl)-6-deoxy-β-D-galactopyranosyl] ester
  • 2β,27-Dihydroxy-3β-(β-D-glucopyranosyloxy)oleana-12-ene-23,28-dioic acid 28-[2-O-[4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-α-L-rhamnopyranosyl]-4-O-[(E)-3-(4-methoxyphenyl)-1-oxo-2-propenyl]-β-D-fucopyranosyl] ester
  • セネガサポニンb
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CAS registry number： 162870-58-8
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