Molecule ID: 21669942

IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,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]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-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-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Description: The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.

SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[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](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(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1

SELFIES: [C][O][C][=C][C][=C][Branch2][=C][Ring2][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch2][Branch1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch2][#Branch1][=C][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Branch2][C][C][C@@][Ring2][Ring1][N][Branch1][C][C][C@][Ring2][Ring1][P][Branch1][Ring1][C][O][C][C][Ring2][Ring2][=N][O][C@@H1][Ring2][#Branch1][S][C][C][=C][Ring2][Branch2][N]

InChI: InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1

Molecular Properties:
- Polar Surface Area: 545.0 Ų
- LogP: -1.8