Molecule ID: 10055578

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

Description: The molecule is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol, a primary alcohol and a member of xanthones.

SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(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][C][=C][Branch2][Ring2][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][N][Branch1][Ring1][C][O][O][Ring2][Ring1][Branch1][C][Branch1][C][O][=C][Ring2][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][Ring2][Ring2][#Branch2][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,43-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: 2.2