Molecule ID: 9887988

IUPAC Name: 3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione

Description: The molecule is a member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has a role as a fungal metabolite, a neurokinin-1 receptor antagonist and a neuropeptide Y receptor antagonist. It is an aromatic ether, a cyclic ketone, an enol, an enone, a methyl ketone, a member of phenols, a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a TAN-1612(1-). It is a tautomer of a BMS-192548.

SMILES: COc1cc(O)c2c(O)c3c(cc2c1)CC1(O)CC(=O)C(C(C)=O)=C(O)C1(O)C3=O

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

InChI: InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 1.0