Molecule ID: 5484238

IUPAC Name: 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one

Description: The molecule is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has a role as an Aspergillus metabolite. It is a conjugate acid of an orlandin(1-).

SMILES: COc1cc(=O)oc2c(-c3c(O)cc(C)c4c(OC)cc(=O)oc34)c(O)cc(C)c12

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

InChI: InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 2.9