Molecule ID: 26322709

IUPAC Name: (9R)-4,6,7-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one

Description: The molecule is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-).

SMILES: COc1c(O)c2c3c(c4c(c(O)c3c1O)C(C)(C)[C@@H](C)O4)C(C)=CC2=O

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

InChI: InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,22-24H,1-5H3/t8-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.4