Molecule ID: 10405210

IUPAC Name: methyl (4R,4aS)-4-acetyloxy-8-hydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate

Description: The molecule is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester.

SMILES: COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O

SELFIES: [C][O][C][=Branch1][C][=O][C@][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][C][=C][C@H1][Ring1][P][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C18H16O7/c1-9-7-12(20)15-13(8-9)25-18(17(22)23-3)11(16(15)21)5-4-6-14(18)24-10(2)19/h4-8,14,20H,1-3H3/t14-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 2.6