Molecule ID: 393601

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

Description: The molecule is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotricyclic compound and a methyl ester.

SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1

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

InChI: InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.2