Molecule ID: 11302345

IUPAC Name: 2,3,6,8-tetrahydroxy-1-(2-hydroxy-3-methylbut-3-enyl)xanthen-9-one

Description: The molecule is a member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. 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 member of xanthones, a polyphenol and a secondary alcohol.

SMILES: C=C(C)C(O)Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12

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

InChI: InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 3.0