Molecule ID: 56833859

IUPAC Name: (2R)-3,3-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrocyclopenta[b]indol-1-one

Description: The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound.

SMILES: CC1(C)c2[nH]c3ccccc3c2C(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Ring1][=C][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]

InChI: InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 0.6