Molecule ID: 441143

IUPAC Name: 2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-5,6,9,10-tetrahydroxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-1-methyl-5,6,9,10-tetraoxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

Description: The molecule is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-).

SMILES: C[C@H]1O[C@H](CC(=O)O)Cc2c1c(O)c1c(O)c(-c3cc(=O)c4c(=O)c5c(c(=O)c=4c3=O)[C@@H](C)O[C@H](CC(=O)O)C5)cc(O)c1c2O

SELFIES: [C][C@H1][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][N][C][=C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][=O][C@@H1][Branch1][C][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][S][C][=C][Branch1][C][O][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring2][O]

InChI: InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33,39,41,43H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 242.0 Ų
- LogP: 1.9