Molecule ID: 86289919

IUPAC Name: (2R,3R,4S,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Description: The molecule is a spirostanyl glycoside that is isolated from Ophiopogon japonicus and exhibits antioxidant properties. It has a role as an antioxidant and a plant metabolite. It is a monosaccharide derivative, a spirostanyl glycoside, a spiroketal, an alpha-L-rhamnoside, a beta-D-fucoside, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of a spirostan.

SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[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][=C][C][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][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@][Ring2][Ring1][N][Branch1][C][C][C@H1][Ring2][Ring1][P][C][C][C@][Ring2][Ring2][Branch1][Branch1][C][C][C@H1][Ring2][Ring2][=Branch2][C@@H1][Ring2][Ring2][=C][C]

InChI: InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19+,20-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 2.5