Molecule ID: 5317756

IUPAC Name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one

Description: The molecule is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.

SMILES: COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12

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

InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 4.4