Molecule ID: 135923532

IUPAC Name: 3,6,8-trihydroxy-5-(2-methylbut-3-en-2-yl)-1,1-bis(3-methylbut-2-enyl)xanthene-2,9-dione

Description: The molecule is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.

SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(oc12)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)C

SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][=N][=Ring1][#Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C]

InChI: InChI=1S/C28H32O6/c1-8-27(6,7)22-18(30)13-17(29)21-24(32)23-20(34-25(21)22)14-19(31)26(33)28(23,11-9-15(2)3)12-10-16(4)5/h8-10,13-14,29-31H,1,11-12H2,2-7H3

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 6.9