Molecule ID: 52951514

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

Description: The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 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, a plant metabolite and an antineoplastic agent.

SMILES: COc1cc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O

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

InChI: InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: 3.4