Molecule ID: 56655722

IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-4-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazolidin-4-yl]-2-hydroxy-3-oxobutan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Description: The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.

SMILES: CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@H]3N=C(O)OC3(C)C)[C@H](O)C[C@@]12C

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

InChI: InChI=1S/C37H53NO13/c1-32(2)16-9-10-21-34(5)13-18(40)28(37(8,48)23(41)12-22-33(3,4)51-31(47)38-22)35(34,6)14-24(42)36(21,7)17(16)11-19(29(32)46)49-30-27(45)26(44)25(43)20(15-39)50-30/h9,11,17-18,20-22,25-28,30,39-40,43-45,48H,10,12-15H2,1-8H3,(H,38,47)/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,34+,35-,36+,37+/m1/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: 0.8