Molecule ID: 9884187

IUPAC Name: (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

Description: The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.

SMILES: CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1

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

InChI: InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-5,8-9,21,23H,2,6-7H2,1H3/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 91.7 Ų
- LogP: 3.8