Molecule ID: 500429

IUPAC Name: 17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

Description: The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a methoxy group at position 11 and a hydroxy group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an oxacycle and an oxoaporphine alkaloid. It derives from an aporphine.

SMILES: COc1c(O)ccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3

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

InChI: InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3

Molecular Properties:
- Polar Surface Area: 77.9 Ų
- LogP: 3.0