Molecule ID: 54691348

IUPAC Name: N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

Description: The molecule is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).

SMILES: CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O

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

InChI: InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.9