Molecule ID: 5281847

IUPAC Name: (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one

Description: The molecule is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.

SMILES: CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O

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

InChI: InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 5.9