Molecule ID: 464001

IUPAC Name: 6,11,12-trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3-carbaldehyde

Description: The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.

SMILES: COc1cc2c(c(O)c1O)C1(C)Oc3c(O)c(OC)cc(C=O)c3C(C)(O1)C2=O

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

InChI: InChI=1S/C20H18O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-7,22-24H,1-4H3

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 1.4