Molecule ID: 5036900

IUPAC Name: 7-amino-8-(2,4-dihydroxy-6-methylphenyl)-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 amino 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 plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.

SMILES: Cc1cc(=O)cc2oc3cc(N)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][N][=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/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 2.8