Molecule ID: 5281705

IUPAC Name: 2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione

Description: The molecule is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones.

SMILES: COC1=CC(=O)C(c2coc3cc(O)ccc3c2=O)=CC1=O

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

InChI: InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 1.1