Molecule ID: 10472401

IUPAC Name: 4a,8,12b-trihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

Description: The molecule is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has a role as an antibacterial agent. It is an angucycline antibiotic, a member of phenols, a member of p-quinones and a tertiary alpha-hydroxy ketone.

SMILES: CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O

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

InChI: InChI=1S/C19H16O6/c1-9-7-13(21)19(25)15-11(5-6-18(19,24)8-9)16(22)14-10(17(15)23)3-2-4-12(14)20/h2-6,9,20,24-25H,7-8H2,1H3

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 1.0