Molecule ID: 71296182

IUPAC Name: [(2S,3R)-3,6,8,9-tetrahydroxy-3-[(Z)-2-hydroxy-4-oxopent-2-enyl]-10-(3-methylbut-2-enyl)-1-oxo-2,4-dihydroanthracen-2-yl] acetate

Description: The molecule is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.

SMILES: CC(=O)/C=C(\O)C[C@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@H]1OC(C)=O

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

InChI: InChI=1S/C26H28O9/c1-12(2)5-6-17-18-8-15(29)9-20(31)21(18)23(32)22-19(17)11-26(34,10-16(30)7-13(3)27)25(24(22)33)35-14(4)28/h5,7-9,25,29-32,34H,6,10-11H2,1-4H3/b16-7-/t25-,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 4.0