Molecule ID: 50906292

IUPAC Name: methyl (E)-3-[[1-acetyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate

Description: The molecule is a beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, a monocarboxylic acid amide, an organic heterotricyclic compound, a monosaccharide derivative, an aromatic ketone, an enoate ester, a methyl ester and a beta-D-glucoside.

SMILES: COC(=O)/C=C/NC(=O)c1cc2c([nH]c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc32)c(C(C)=O)n1

SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][NH1][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][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][N]

InChI: InChI=1S/C24H25N3O10/c1-10(29)17-19-12(8-13(26-17)23(34)25-7-6-16(30)35-2)11-4-3-5-14(18(11)27-19)36-24-22(33)21(32)20(31)15(9-28)37-24/h3-8,15,20-22,24,27-28,31-33H,9H2,1-2H3,(H,25,34)/b7-6+/t15-,20-,21+,22-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 0.3