Molecule ID: 25058114

IUPAC Name: methyl 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoate

Description: The molecule is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.

SMILES: COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1

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

InChI: InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 3.0