Molecule ID: 56833752

IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-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 that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone.

SMILES: CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O

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

InChI: InChI=1S/C37H56O13/c1-32(2)17-10-11-22-34(5)14-19(39)29(37(8,47)23(40)13-25(48-9)33(3,4)46)35(34,6)15-24(41)36(22,7)18(17)12-20(30(32)45)49-31-28(44)27(43)26(42)21(16-38)50-31/h10,12,18-19,21-22,25-29,31,38-39,42-44,46-47H,11,13-16H2,1-9H3/t18-,19-,21-,22+,25+,26-,27+,28-,29+,31-,34+,35-,36+,37+/m1/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: 0.5