Molecule ID: 16116603

IUPAC Name: (2R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

Description: The molecule is a stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid. It derives from a vedelianin.

SMILES: CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc1O

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

InChI: InChI=1S/C29H36O5/c1-17(2)6-9-21-22(30)13-19(14-23(21)31)8-7-18-12-20-16-25-28(3,4)26(33)10-11-29(25,5)34-27(20)24(32)15-18/h6-8,12-15,25-26,30-33H,9-11,16H2,1-5H3/b8-7+/t25-,26-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 90.2 Ų
- LogP: 6.6