Molecule ID: 70697875

IUPAC Name: (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-1-yl]-2-methylbut-2-enoic acid

Description: The molecule is a dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and an anti-HIV-1 agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage and a dioxo monocarboxylic acid. It derives from a morellin.

SMILES: CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@@]1(C/C=C(/C)C(=O)O)C(C)(C)O[C@H]4C5=O)C3=O)C=CC(C)(C)O2

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

InChI: InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(35)22-25(36)21-14-18-15-32(13-10-17(3)29(37)38)31(6,7)41-28(23(18)34)33(21,32)40-27(20)22/h8,10-12,14,18,28,35H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,28+,32+,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 5.4