Molecule ID: 16046111

IUPAC Name: methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate

Description: The molecule is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.

SMILES: COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1O

SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][C@H1][Ring1][P][O]

InChI: InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 1.1