Molecule ID: 643539

IUPAC Name: (2S,3R,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-2,3,5-triol

Description: The molecule is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether.

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

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

InChI: InChI=1S/C29H36O6/c1-16(2)6-9-20-21(30)11-18(12-22(20)31)8-7-17-10-19-14-25-28(3,4)27(34)24(33)15-29(25,5)35-26(19)23(32)13-17/h6-8,10-13,24-25,27,30-34H,9,14-15H2,1-5H3/b8-7+/t24-,25-,27-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 5.7