Molecule ID: 38355088

IUPAC Name: (2R,3R,4S,5S,6R)-2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. 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 N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol.

SMILES: CC(C)(O)[C@@H](O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12

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

InChI: InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -0.7