Molecule ID: 71434670

IUPAC Name: 1,7,8-trihydroxy-3-methyl-2-(4,5,6-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

Description: The molecule is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-).

SMILES: Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)c1ccc(O)c(O)c1C3=O)C(=O)c1c(ccc(O)c1O)C2=O

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

InChI: InChI=1S/C30H18O10/c1-9-7-13-21(29(39)19-11(24(13)34)3-5-14(31)26(19)36)28(38)18(9)17-10(2)8-16(33)22-23(17)25(35)12-4-6-15(32)27(37)20(12)30(22)40/h3-8,31-33,36-38H,1-2H3

Molecular Properties:
- Polar Surface Area: 190.0 Ų
- LogP: 5.1