Molecule ID: 44156991

IUPAC Name: methyl 7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylbutanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

Description: The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.

SMILES: CCC(C)C(=O)OC1(c2ccc3c(c2O)C(=O)c2c(cc(O)c(C(=O)OC)c2C)C3=O)c2cccc(O)c2C(=O)c2c1cc(O)c(C(=O)OC)c2C

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

InChI: InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3

Molecular Properties:
- Polar Surface Area: 211.0 Ų
- LogP: 7.9