Molecule ID: 10362269

IUPAC Name: 5,8-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

Description: The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.

SMILES: CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2

SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=Branch2][Ring1][O][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C23H22O5/c1-12(2)5-7-15-21-14(9-10-23(3,4)28-21)19(25)18-20(26)16-11-13(24)6-8-17(16)27-22(15)18/h5-6,8-11,24-25H,7H2,1-4H3

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 5.7