Molecule ID: 16655286

IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

Description: The molecule is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane.

SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C71H112O36/c1-26-37(77)44(84)55(105-62-50(90)53(103-60-47(87)42(82)40(80)32(21-72)98-60)51(27(2)97-62)101-58-45(85)38(78)30(75)23-94-58)63(96-26)107-65(92)71-18-16-66(3,4)20-29(71)28-10-11-35-67(5)14-13-36(68(6,25-74)34(67)12-15-70(35,8)69(28,7)17-19-71)100-64-56(106-61-48(88)43(83)41(81)33(22-73)99-61)52(49(89)54(104-64)57(91)93-9)102-59-46(86)39(79)31(76)24-95-59/h10,25-27,29-56,58-64,72-73,75-90H,11-24H2,1-9H3/t26-,27+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,58+,59+,60+,61+,62+,63+,64-,67+,68+,69-,70-,71+/m1/s1

Molecular Properties:
- Polar Surface Area: 554.0 Ų
- LogP: -3.5