Molecule ID: 10475842

IUPAC Name: 1,3,5,7-tetrahydroxy-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, 3, 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 and a member of xanthones.

SMILES: CC(C)=CCc1c(O)cc2oc3c(O)cc(O)c(CC=C(C)C)c3c(=O)c2c1O

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

InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-17(26)23-19(13)22(28)20-18(29-23)10-16(25)14(21(20)27)8-6-12(3)4/h5-6,9-10,24-27H,7-8H2,1-4H3

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 5.9