Molecule ID: 11151622

IUPAC Name: (E)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

Description: The molecule is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, a plant metabolite and an antitubercular agent. It is a member of cinnamamides, a member of phenols, a monomethoxybenzene and a secondary carboxamide. It derives from a (R)-octopamine and a ferulic acid.

SMILES: COc1cc(/C=C/C(O)=NC[C@H](O)c2ccc(O)cc2)ccc1O

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

InChI: InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 1.8