Molecule ID: 16114920

IUPAC Name: (1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-6-methoxy-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, methyl groups at positions 3 and 4a and a methoxy group at position 6 (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 phenols, an aromatic ether and a secondary alcohol.

SMILES: COc1cc(O)c2c(c1)O[C@]1(C)[C@@H](O)[C@@H](C)C[C@H](O)[C@@H]1C2=O

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

InChI: InChI=1S/C16H20O6/c1-7-4-10(18)13-14(19)12-9(17)5-8(21-3)6-11(12)22-16(13,2)15(7)20/h5-7,10,13,15,17-18,20H,4H2,1-3H3/t7-,10-,13+,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 1.5