Molecule ID: 10342293

IUPAC Name: 1,3-dihydroxy-5,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, methoxy groups at positions 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an aromatic ether and a member of xanthones.

SMILES: COc1cc(OC)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C

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

InChI: InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-19-22(23(15)27)24(28)21-16(10-8-14(3)4)18(29-5)12-20(30-6)25(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 6.6