Molecule ID: 145944438

IUPAC Name: 2,3,6,8,9-pentahydroxy-3-(2-oxopropyl)-2,4-dihydroanthracen-1-one

Description: The molecule is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin.

SMILES: CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1O

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

InChI: InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 1.3