Molecule ID: 70697756

IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin.

SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

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

InChI: InChI=1S/C57H94O30/c1-19-5-8-57(76-18-19)20(2)34-28(87-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)77-50-44(74)41(71)46(33(17-62)82-50)83-54-49(48(38(68)32(16-61)81-54)85-52-43(73)40(70)36(66)30(14-59)79-52)86-53-45(75)47(37(67)31(15-60)80-53)84-51-42(72)39(69)35(65)29(13-58)78-51/h19-54,58-75H,5-18H2,1-4H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,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-,57-/m1/s1

Molecular Properties:
- Polar Surface Area: 475.0 Ų
- LogP: -4.3