Molecule ID: 70680258

IUPAC Name: 3-[2-(dimethylamino)ethyl]-4,5-dihydroxy-1,6-dimethoxyfluoren-9-one

Description: The molecule is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid.

SMILES: COc1ccc2c(c1O)-c1c(O)c(CCN(C)C)cc(OC)c1C2=O

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

InChI: InChI=1S/C19H21NO5/c1-20(2)8-7-10-9-13(25-4)15-16(17(10)21)14-11(18(15)22)5-6-12(24-3)19(14)23/h5-6,9,21,23H,7-8H2,1-4H3

Molecular Properties:
- Polar Surface Area: 79.2 Ų
- LogP: 2.6