Molecule ID: 52952113

IUPAC Name: (1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione

Description: The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.

SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@@]4(O)c4ccoc4)[C@]3(C)[C@H](O)C[C@@H]12

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

InChI: InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 97.0 Ų
- LogP: 3.3