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Structural elucidation

" in MedChemExpress (MCE) Product Catalog:

By Targets:	Apoptosis (1) Bacterial (1) Drug Intermediate (1) NF-κB (1) p38 MAPK (1) Phosphodiesterase (PDE) (1) Phytohormone (1)
By Research Areas:	Cancer (1) Cardiovascular Disease (1) Infection (2) Inflammation/Immunology (1) Metabolic Disease (1)

Inhibitors & Agonists

Screening Libraries

Natural
Products

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-N13148

Ganodermatriol	Others	Others
Ganodermatriol is a lanostane type triterpenoid compound derived from Ganoderma lucidum. These compounds have been reported to possess various biological activities, such as inhibiting histamine release from rat mast cells and exhibiting anti-hepatoma cell activity in vitro .

HY-167629

Gibberellenic acid	Phytohormone Drug Intermediate	Others
Gibberellenic acid is an intermediate gibberellin compound with a tetracyclic diterpenoid skeleton, and can be generated by thermal decomposition of Gibberellic acid (GA₃, HY-N1964) in aqueous solution. Gibberellenic acid is thermally unstable in water and can further convert into allogibberic acid (approximately 80%) and 9-epiallogibberic acid (approximately 10%). It plays an important role in the degradation pathway and structural elucidation of Gibberellins .

HY-136520A

(R)-Xanthoanthrafil	Phosphodiesterase (PDE)	Metabolic Disease
(R)-Xanthoanthrafil is a phosphodiesterase-5 (PDE5) inhibitor. (R)-Xanthoanthrafil selectively inhibits PDE5, increasing cyclic guanosine monophosphate (cGMP) levels, leading to smooth muscle relaxation and promoting penile erection. (R)-Xanthoanthrafil can be used to study erectile dysfunction .

HY-N9900

Demethyldaphnoretin-7-O-glucoside Demethyldaphnoretin-7-O-β-D-glucopyranoside	Others	Others
Demethyldaphnoretin-7-O-β-Dglucopyranoside (Demethyldaphnoretin-7-O-glucoside)(compound 1) is a natural product isolated from the ethyl acetate fraction of the roots of Daphne oleoides .

HY-118205

SCH-538415	Bacterial	Infection
SCH-538415 is a novel acyl carrier protein synthase inhibitor isolated from an unknown bacterial microorganism. The structural elucidation of compound 1 was completed by analyzing spectral data including UV, MS and 2D-NMR spectra. Compound 1 showed inhibitory activity in the acyl carrier protein synthase (AcpS) test with an IC50 value of 4.19 μM and exhibited antibacterial activity against Staphylococcus aureus in the agar diffusion test.

HY-N2423B

(E/Z)-Sinigrin free base (E/Z)-Allyl-glucosinolate free base; (E/Z)-2-Propenyl-glucosinolate free base	NF-κB p38 MAPK Apoptosis	Cardiovascular Disease Infection Inflammation/Immunology Cancer
(E/Z)-Sinigrin ((E/Z)-Allyl-glucosinolate; (E/Z)-2-Propenyl-glucosinolate) free base is an orally active aliphatic thioglucoside anti-leukemia compound. Allyl isothiocyanate, produced by the hydrolysis of (E/Z)-sinigrin free base by myrosinase, has an IC₅₀ of 2.71 μM against HL60 leukemia cells. The hydrolysis products of (E/Z)-sinigrin free base can further activate apoptosis pathways, inhibit NF-κB and MAPK signaling pathways, and induce phase II metabolic enzyme activity, thus exhibiting anti-cancer, anti-inflammatory, antibacterial, antioxidant, and wound healing activities. (E/Z)-Sinigrin free base can be used in research on cancer, inflammation-related diseases (such as atherosclerosis), and infectious diseases. (E/Z)-Sinigrin free base can be naturally extracted from the seeds of Brassica nigra, Brassica juncea, and other Brassicaceae plants such as broccoli and Brussels sprouts. Methyl pechueloate is a guaiane-type sesquiterpene ester compound and a potential precursor of xerantholide. It is useful in the structural elucidation and biosynthetic pathway studies of sesquiterpenoids. Methyl pechueloate can be naturally extracted from the aerial parts of Pechuel-Loeschea leibnitziae (Kuntze) O. Hoffm .

Cat. No.	Product Name

HY-L248

RNA Binding Bioactive Compound Library	854 compounds
The RNA-targeted bioactive compound library is a high-quality collection of small molecules specifically designed and curated to target RNA structures and functions. It is widely applied in cutting-edge drug discovery and life science research. Unlike traditional strategies that focus on protein targets, RNA-targeted compounds can directly modulate various functional RNA molecules by influencing their splicing, translation, stability, or structural conformation, thereby enabling precise intervention in key biological processes. In the field of drug development, these compounds provide a novel approach to addressing previously “undruggable” targets and have demonstrated significant potential in areas such as oncology, antiviral therapies, and neurodegenerative diseases. For example, by targeting disease-associated RNA structural domains or regulating the aberrant expression of non-coding RNAs, these compounds can effectively inhibit disease progression or restore normal cellular function. In mechanistic studies, RNA-targeted compounds serve as valuable chemical biology tools to elucidate the roles of RNA in gene expression regulation, cellular signaling pathways, and disease development. The MCE RNA-targeted bioactive compound library contains 854 compounds, sourced from databases such as TargetRX Atlas and R-BIND. The library features excellent structural diversity and biological activity, making it suitable for high-throughput screening (HTS), target validation, phenotypic screening, and lead compound discovery. It represents a valuable resource for RNA-related research and innovative drug development.

RNA Binding Bioactive Compound Library

854 compounds

The RNA-targeted bioactive compound library is a high-quality collection of small molecules specifically designed and curated to target RNA structures and functions. It is widely applied in cutting-edge drug discovery and life science research. Unlike traditional strategies that focus on protein targets, RNA-targeted compounds can directly modulate various functional RNA molecules by influencing their splicing, translation, stability, or structural conformation, thereby enabling precise intervention in key biological processes. In the field of drug development, these compounds provide a novel approach to addressing previously “undruggable” targets and have demonstrated significant potential in areas such as oncology, antiviral therapies, and neurodegenerative diseases. For example, by targeting disease-associated RNA structural domains or regulating the aberrant expression of non-coding RNAs, these compounds can effectively inhibit disease progression or restore normal cellular function. In mechanistic studies, RNA-targeted compounds serve as valuable chemical biology tools to elucidate the roles of RNA in gene expression regulation, cellular signaling pathways, and disease development.

The MCE RNA-targeted bioactive compound library contains 854 compounds, sourced from databases such as TargetRX Atlas and R-BIND. The library features excellent structural diversity and biological activity, making it suitable for high-throughput screening (HTS), target validation, phenotypic screening, and lead compound discovery. It represents a valuable resource for RNA-related research and innovative drug development.

HY-L938

Antifungal Lead-like compound library	8350 compounds
Currently,the incidence and mortality rates of clinical fungal infections remain high. Existing antifungal drugs are limited in variety and associated with numerous adverse effects, creating an urgent demand for the development of novel antifungal agents. Antifungal compound libraries can support the screening and development of new antifungal drugs. The mechanisms of action of antifungal drugs cover key processes such as fungal cell membrane synthesis, cell wall synthesis, and cell division. They exert fungicidal or fungistatic effects by specifically targeting different molecular pathways. This library includes a variety of core analogs of antifungal drugs, making it adaptable to antifungal research in diverse scenarios. It can be used for the high-throughput screening of novel antifungal drug candidates, enabling the rapid identification of compounds with potential antifungal activity and facilitating the elucidation of drug-target interactions and resistance mechanisms. Additionally, it supports the screening of compounds and combinations that reverse drug resistance, thereby uncovering the novel antifungal potential of existing compounds. The library comprises 8350 compounds with a well-defined screening strategy. The core sources of the compounds include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6 MCE has collected more than 500 antifungal molecules.All screened compounds conform to lead-like physicochemical properties, exhibiting both structural diversity and drug-like characteristics, and providing valuable support for the research and development of novel antifungal drugs.

Antifungal Lead-like compound library

8350 compounds

Currently,the incidence and mortality rates of clinical fungal infections remain high. Existing antifungal drugs are limited in variety and associated with numerous adverse effects, creating an urgent demand for the development of novel antifungal agents. Antifungal compound libraries can support the screening and development of new antifungal drugs.

The mechanisms of action of antifungal drugs cover key processes such as fungal cell membrane synthesis, cell wall synthesis, and cell division. They exert fungicidal or fungistatic effects by specifically targeting different molecular pathways. This library includes a variety of core analogs of antifungal drugs, making it adaptable to antifungal research in diverse scenarios. It can be used for the high-throughput screening of novel antifungal drug candidates, enabling the rapid identification of compounds with potential antifungal activity and facilitating the elucidation of drug-target interactions and resistance mechanisms. Additionally, it supports the screening of compounds and combinations that reverse drug resistance, thereby uncovering the novel antifungal potential of existing compounds.

The library comprises 8350 compounds with a well-defined screening strategy. The core sources of the compounds include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6 MCE has collected more than 500 antifungal molecules.All screened compounds conform to lead-like physicochemical properties, exhibiting both structural diversity and drug-like characteristics, and providing valuable support for the research and development of novel antifungal drugs.

HY-L940

Antiviral Lead-like compound library	5,813 compounds
Owing to the widespread transmission and frequent mutation of viral diseases, as well as the continuous emergence of new viruses and drug-resistant strains, antiviral drug development is facing increasingly stringent requirements. Antiviral compound libraries serve as important tools for drug screening, mechanism research and development, enabling the discovery and investigation of various antiviral drugs. These compounds act through diverse antiviral mechanisms, targeting key steps in viral replication, assembly and invasion. They exert antiviral effects by inhibiting viral nucleic acid synthesis, blocking viral protein processing, and preventing viral binding to host cells. This library covers various types of antiviral compounds, including nucleosides, non-nucleosides, protease inhibitors and integrase inhibitors. It supports research on influenza virus, herpes virus, hepatitis virus, emerging respiratory viruses and other pathogens, and enables high-throughput screening of novel antiviral candidates to rapidly identify potential active compounds against diverse viruses. It also facilitates mechanistic studies to elucidate drug-target interactions and viral resistance mechanisms, and supports the screening of effective compounds against mutant strains for research on viral variation and drug resistance. This antiviral library consists of 6,804 compounds with lead-like physicochemical properties. The core sources of the compounds include analogs of known antiviral molecues with a similarity score ≥ 0.6. MCE has collected more than 1450 antiviral molecules. As a small-molecule collection with both activity potential and structural modifiability, it provides strong support for antiviral drug research and development.

Antiviral Lead-like compound library

5,813 compounds

Owing to the widespread transmission and frequent mutation of viral diseases, as well as the continuous emergence of new viruses and drug-resistant strains, antiviral drug development is facing increasingly stringent requirements. Antiviral compound libraries serve as important tools for drug screening, mechanism research and development, enabling the discovery and investigation of various antiviral drugs.

These compounds act through diverse antiviral mechanisms, targeting key steps in viral replication, assembly and invasion. They exert antiviral effects by inhibiting viral nucleic acid synthesis, blocking viral protein processing, and preventing viral binding to host cells. This library covers various types of antiviral compounds, including nucleosides, non-nucleosides, protease inhibitors and integrase inhibitors. It supports research on influenza virus, herpes virus, hepatitis virus, emerging respiratory viruses and other pathogens, and enables high-throughput screening of novel antiviral candidates to rapidly identify potential active compounds against diverse viruses. It also facilitates mechanistic studies to elucidate drug-target interactions and viral resistance mechanisms, and supports the screening of effective compounds against mutant strains for research on viral variation and drug resistance.

This antiviral library consists of 6,804 compounds with lead-like physicochemical properties. The core sources of the compounds include analogs of known antiviral molecues with a similarity score ≥ 0.6. MCE has collected more than 1450 antiviral molecules. As a small-molecule collection with both activity potential and structural modifiability, it provides strong support for antiviral drug research and development.

Cat. No.	Product Name	Category	Target	Chemical Structure

HY-N13148

Ganodermatriol	Triterpenes Structural Classification Microorganisms Terpenoids Source Classification	Others
Ganodermatriol is a lanostane type triterpenoid compound derived from Ganoderma lucidum. These compounds have been reported to possess various biological activities, such as inhibiting histamine release from rat mast cells and exhibiting anti-hepatoma cell activity in vitro .

HY-N9900

Demethyldaphnoretin-7-O-glucoside Demethyldaphnoretin-7-O-β-D-glucopyranoside	Daphne oleoides Schreb. Thymelaeaceae Coumarins Phenylpropanoids Plants Source Classification	Others
Demethyldaphnoretin-7-O-β-Dglucopyranoside (Demethyldaphnoretin-7-O-glucoside)(compound 1) is a natural product isolated from the ethyl acetate fraction of the roots of Daphne oleoides .

HY-N2423B

(E/Z)-Sinigrin free base (E/Z)-Allyl-glucosinolate free base; (E/Z)-2-Propenyl-glucosinolate free base	Structural Classification Glucosinolates Plants Brassicaceae Source Classification Mutarda nigra (L.) Bernh.	NF-κB p38 MAPK Apoptosis
(E/Z)-Sinigrin ((E/Z)-Allyl-glucosinolate; (E/Z)-2-Propenyl-glucosinolate) free base is an orally active aliphatic thioglucoside anti-leukemia compound. Allyl isothiocyanate, produced by the hydrolysis of (E/Z)-sinigrin free base by myrosinase, has an IC₅₀ of 2.71 μM against HL60 leukemia cells. The hydrolysis products of (E/Z)-sinigrin free base can further activate apoptosis pathways, inhibit NF-κB and MAPK signaling pathways, and induce phase II metabolic enzyme activity, thus exhibiting anti-cancer, anti-inflammatory, antibacterial, antioxidant, and wound healing activities. (E/Z)-Sinigrin free base can be used in research on cancer, inflammation-related diseases (such as atherosclerosis), and infectious diseases. (E/Z)-Sinigrin free base can be naturally extracted from the seeds of Brassica nigra, Brassica juncea, and other Brassicaceae plants such as broccoli and Brussels sprouts. Methyl pechueloate is a guaiane-type sesquiterpene ester compound and a potential precursor of xerantholide. It is useful in the structural elucidation and biosynthetic pathway studies of sesquiterpenoids. Methyl pechueloate can be naturally extracted from the aerial parts of Pechuel-Loeschea leibnitziae (Kuntze) O. Hoffm .

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