Molecule ID: 73447

IUPAC Name: 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one

Description: The molecule is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.

SMILES: COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1

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

InChI: InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 4.9