Molecule ID: 10072444

IUPAC Name: 1-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione

Description: The molecule is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols.

SMILES: COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2c1C(=O)c1cccc(O)c1C2=O

SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][O][C][=C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][=O]

InChI: InChI=1S/C24H18O9/c1-9(26)16-14(29)7-15(30)20(24(16)33-2)17-10(8-25)6-13(28)19-21(17)22(31)11-4-3-5-12(27)18(11)23(19)32/h3-7,25,27-30H,8H2,1-2H3

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 2.9