Molecule ID: 5359485

IUPAC Name: 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one

Description: The molecule is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols.

SMILES: Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12

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

InChI: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.9