Molecule ID: 453654

IUPAC Name: (1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Description: The molecule is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.

SMILES: COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12

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

InChI: InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: 8.3