Molecule ID: 15958474

IUPAC Name: 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5,6-tetrahydroxyxanthen-9-one

Description: The molecule is a member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has a role as a metabolite, an antifungal agent and an antioxidant. It is a member of xanthones and a polyphenol. It derives from a paxanthonin.

SMILES: C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1

SELFIES: [C][=C][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring2][Ring1][C][=C][Branch1][C][O][C][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C23H24O6/c1-10(2)11-7-13(23(3,4)9-11)17-15(25)8-16-18(21(17)28)19(26)12-5-6-14(24)20(27)22(12)29-16/h5-6,8,11,13,24-25,27-28H,1,7,9H2,2-4H3/t11-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 5.7