Molecule ID: 56834069

IUPAC Name: (E)-7-[8-[(E)-6-carboxy-1-phenylhex-2-enyl]-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 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. 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 a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid.

SMILES: O=C(O)CCC/C=C/C(c1ccccc1)c1c(O)c2c(c(C(/C=C/CCCC(=O)O)c3ccccc3)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][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=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(29-20-10-3-11-21-29)49-41-37(31(28-18-8-2-9-19-28)23-13-5-15-25-35(45)46)39(47)36(40(48)38(32)41)30(27-16-6-1-7-17-27)22-12-4-14-24-34(43)44/h1-3,6-13,16-23,30-31,33,47-48H,4-5,14-15,24-26H2,(H,43,44)(H,45,46)/b22-12+,23-13+

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 7.8