Molecule ID: 52951513

IUPAC Name: 7-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-6-one

Description: The molecule is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.

SMILES: COc1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C][=C][O][C][=C][C][=C][Branch1][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]

InChI: InChI=1S/C27H30O8/c1-26(2)10-9-16-19(35-26)12-21-23(25(16)32-6)24(29)17(13-33-21)15-7-8-18(20(11-15)31-5)34-14-22(28)27(3,4)30/h7-13,22,28,30H,14H2,1-6H3/t22-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.3