Molecule ID: 23642848

IUPAC Name: [(2S)-2,3-dihydroxypropyl] 1,6-dihydroxy-8-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate

Description: The molecule is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ester, an aromatic ether and a dihydroxyanthraquinone.

SMILES: COc1cc(O)cc2c1C(=O)c1c(cc(C)c(C(=O)OC[C@@H](O)CO)c1O)C2=O

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

InChI: InChI=1S/C20H18O9/c1-8-3-11-16(18(25)14(8)20(27)29-7-10(23)6-21)19(26)15-12(17(11)24)4-9(22)5-13(15)28-2/h3-5,10,21-23,25H,6-7H2,1-2H3/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 1.6