Molecule ID: 16114919

IUPAC Name: (1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-2,3,4,9a-tetrahydro-1H-xanthen-9-one

Description: The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.

SMILES: C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O

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

InChI: InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 1.5