Molecule ID: 10033008

IUPAC Name: [(3R,4R,4aR)-5-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate

Description: The molecule is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an acetate ester.

SMILES: CC(=O)OC[C@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@@H](C)[C@H]4OC(C)=O)ccc(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O

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

InChI: InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-44,47-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 2.7