Molecule ID: 497803

IUPAC Name: 17-hydroxy-7,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14(19),15,17-octaen-13-one

Description: The molecule is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an isoquinoline alkaloid, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an aromatic ether and an oxacycle. It derives from an aporphine.

SMILES: COc1c(O)ccc2c1-c1c3c(c(OC)c4ccnc(c14)C2=O)OCO3

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

InChI: InChI=1S/C19H13NO6/c1-23-16-9-5-6-20-14-11(9)13(18-19(16)26-7-25-18)12-8(15(14)22)3-4-10(21)17(12)24-2/h3-6,21H,7H2,1-2H3

Molecular Properties:
- Polar Surface Area: 87.1 Ų
- LogP: 3.0