Molecule ID: 441773

IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol

Description: The molecule is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).

SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O][=C][C][=C][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1

Molecular Properties:
- Polar Surface Area: 91.2 Ų
- LogP: nan