Molecule ID: 11258152

IUPAC Name: (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Description: The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.

SMILES: COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)/C=C/c1ccc(O)cc1

SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][#C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][O][=C][Ring1][S][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.3