Molecule ID: 11151593

IUPAC Name: 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano[3,2-a]xanthen-12-one

Description: The molecule is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one substituted by hydroxy groups at positions 5, 9 and 11 and geminal methyl groups at position 3. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a pyranoxanthene, a polyphenol and a cyclic ketone.

SMILES: CC1(C)CCc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1

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

InChI: InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 3.4