Molecule ID: 331783

IUPAC Name: (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

Description: The molecule is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.

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

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

InChI: InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 2.8