Molecule ID: 135423353

IUPAC Name: 4-[3-amino-8-(2,4-dihydroxy-6-methylphenyl)-7-imino-1,9-dimethylphenoxazin-2-yl]-5-methylbenzene-1,3-diol

Description: The molecule is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. 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 an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.

SMILES: Cc1cc(O)cc(O)c1-c1c(N)cc2oc3cc(=N)c(-c4c(C)cc(O)cc4O)c(C)c-3nc2c1C

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

InChI: InChI=1S/C28H25N3O5/c1-11-5-15(32)7-19(34)23(11)25-13(3)27-21(9-17(25)29)36-22-10-18(30)26(14(4)28(22)31-27)24-12(2)6-16(33)8-20(24)35/h5-10,29,32-35H,30H2,1-4H3

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 4.2