Molecule ID: 70697734

IUPAC Name: (1R,9R,10R,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide

Description: The molecule is a flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has a role as a metabolite, an antitubercular agent and an antiviral agent. It is a member of methoxybenzenes, a member of benzamides, a bridged compound, a flavagline, a tertiary alcohol and a secondary alcohol.

SMILES: COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)([C@H]2O)[C@@H](C(O)=NCCCCN=C(O)c2ccccc2)[C@@H]3c2ccccc2)cc1

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

InChI: InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 4.3