Molecule ID: 135405817

IUPAC Name: 8-(2,4-dihydroxy-6-methylphenyl)-7-hydroxy-1,9-dimethylphenoxazin-3-one

Description: The molecule is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol.

SMILES: Cc1cc(=O)cc2oc3cc(O)c(-c4c(C)cc(O)cc4O)c(C)c3nc1-2

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

InChI: InChI=1S/C21H17NO5/c1-9-4-12(23)6-14(25)18(9)19-11(3)21-17(8-15(19)26)27-16-7-13(24)5-10(2)20(16)22-21/h4-8,23,25-26H,1-3H3

Molecular Properties:
- Polar Surface Area: 99.4 Ų
- LogP: 3.1