Molecule ID: 16116602

IUPAC Name: (2S,3R,4aR,9aR)-7-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol

Description: The molecule is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.

SMILES: COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)C(O)C3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2

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

InChI: InChI=1S/C30H38O7/c1-28(2)24-13-18-9-16(12-23(35-6)26(18)37-30(24,5)15-21(32)27(28)34)7-8-17-10-20(31)19-14-25(33)29(3,4)36-22(19)11-17/h7-12,21,24-25,27,31-34H,13-15H2,1-6H3/b8-7+/t21-,24-,25?,27-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 4.4