Chemical Formula: C13H19NO4
Chemical Formula C13H19NO4
Found 50 metabolite its formula value is C13H19NO4
Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
8-methyl-3-hydroxybicyclo[3.2.1]octane-2-carboxylic acid azetidin-1-yl ester
Based on the structural features of the compound **8-methyl-3-hydroxybicyclo[3.2.1]octane-2-carboxylic acid azetidin-1-yl ester**, its potential biological functions may include: --- ### **1. Neuroactive or Analgesic Activity** - **Rationale**: - The **bicyclo[3.2.1]octane core** resembles scaffolds found in some neuroactive alkaloids (e.g., tropane derivatives). - The **azetidine (4-membered nitrogen ring)** may interact with neurotransmitter receptors (e.g., σ receptors, nicotinic acetylcholine receptors) or modulate ion channels. - The **ester group** could act as a prodrug moiety, enhancing bioavailability for CNS penetration. --- ### **2. Antimicrobial or Antifungal Properties** - **Rationale**: - The rigid bicyclic system and **hydroxy/ester groups** mimic structural motifs in β-lactam antibiotics (e.g., penicillins) or antifungal agents. - The **azetidine ring** might disrupt bacterial cell wall synthesis or fungal membrane integrity. --- ### **3. Enzyme Inhibition (e.g., Proteases/Kinases)** - **Rationale**: - The **carboxylic ester** and **hydroxyl group** could act as hydrogen bond donors/acceptors, targeting catalytic sites of enzymes. - The bicyclic framework may stabilize binding to hydrophobic pockets in enzymes (e.g., serine proteases, kinases). --- ### **4. Anti-inflammatory or Immunomodulatory Effects** - **Rationale**: - The **hydroxyl group** may scavenge free radicals or modulate redox-sensitive pathways (e.g., NF-κB). - The **azetidine moiety** could influence cytokine signaling or leukocyte adhesion. --- ### **5. Prodrug or Drug Delivery** - **Rationale**: - The **ester linkage** is hydrolytically labile, suggesting potential as a prodrug to release active carboxylic acid derivatives *in vivo*. --- ### **Key Structural Clues Supporting These Hypotheses** - **Azetidine ring**: Enhances rigidity and receptor binding specificity. - **Bicyclo[3.2.1]octane**: Provides metabolic stability and mimics natural product scaffolds. - **Hydroxy/ester groups**: Balance lipophilicity and solubility for membrane interaction or enzyme inhibition. --- ### **Experimental Validation Needed** - **Target screening**: Test affinity for GPCRs, ion channels, or microbial targets. - **Enzymatic assays**: Evaluate inhibition of proteases, kinases, or oxidative enzymes. - **ADMET profiling**: Assess bioavailability, metabolic stability, and toxicity. This compound’s multifunctional design suggests potential for CNS, antimicrobial, or anti-inflammatory applications, but further biological testing is required to confirm specific activity.
methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate
A benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells.
