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Antifungal agent 92

CAT: 0804-HY-163337Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 92 (Compound 21) is a potent antifungal agent with an EC50 of 4.4 μM against Sclerotinia sclerotiorum. Antifungal agent 92 can induce abnormal mitochondrial morphology, loss of mitochondrial membrane potential, and reactive oxygen species (ROS) accumulation in Sclerotinia sclerotiorum. Antifungal agent 92 is a moderate promiscuous inhibitor of mitochondrial complexes II and III[1].
CAS Number
3020687-94-6
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antifungal-agent-92.html
Solubility
10 mM in DMSO
Smiles
O=C1OC(C)=CC(O)=C1C(CCC2CCCC2)=O
Molecular Formula
C14H18O4
Molecular Weight
250.29
References & Citations
[1]Wang D, et al. Chelation of the Optimal Antifungal Pogostone Analogue with Copper (II) to Explore the Dual Antifungal and Antibacterial Agent. J Agric Food Chem. 2024 Feb 28;72 (8) :3894-3903.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 92
CAS Number3020687-94-6
PubChem CID171038203
IUPAC Name3-(3-cyclopentylpropanoyl)-4-hydroxy-6-methylpyran-2-one
Molecular FormulaC14H18O4
Molecular Weight250.29
XLogP3.5
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity425
SMILES
CC1=CC(=C(C(=O)O1)C(=O)CCC2CCCC2)O
InChI
InChI=1S/C14H18O4/c1-9-8-12(16)13(14(17)18-9)11(15)7-6-10-4-2-3-5-10/h8,10,16H,2-7H2,1H3
InChIKey
DIXHICIHQNNSKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 92
CAS: 3020687-94-6
CID: 171038203
Formula: C14H18O4
MW: 250.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.29
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass250.12050905
Monoisotopic Mass250.12050905
Topological Polar Surface Area63.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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