Molecule ID: 56834070

IUPAC Name: (E)-7-[8-[(E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid

Description: The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.

SMILES: O=C(O)CCC/C=C/C(c1ccccc1)c1c(O)c2c(c(C(/C=C/c3ccccc3)CCCC(=O)O)c1O)OC(c1ccccc1)CC2=O

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

InChI: InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-36(30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27)39(47)37(40(48)38(32)41)31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/b21-11+,25-24+

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 8.0