Kuwanon D
Kuwanon D is a prenylated flavanone found in the root bark of Morus alba L. Kuwanon D is predicted to be a high-affinity binder of SARS-CoV-2 main protease (Mpro), with favorable bioavailability and compliance with Lipinski's Rule of Five. Kuwanon D is an active component of Morus alba root bark identified as a lung cancer-related gene-targeting compound through network pharmacology screening. Kuwanon D is applicable to research related to COVID-19 and lung cancer.
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- CAS. Nr.: 67172-84-3
- Formel: C25H26O6
- Molecular Weight:422.47
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Speicherung:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Biologische Aktivität
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Chemical Information
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Biologische Aktivität
Beschreibung
In Vitro
Kuwanon D exhibits strong binding affinity for SARS-CoV-2 Mpro in molecular docking, with a binding energy of -8.9 kcal/mol, and forms a hydrogen bond with Gly-143[2].
Kuwanon D (100 ns)\nDuring MD simulations, the complex structure of Kuwanon D and SARS-CoV-2 Mpro remains stable, with an average backbone RMSD of 1.43 Å and an average RoG of 21.71 Å[2].
Kuwanon D (70-100 ns) binds spontaneously to SARS-CoV-2 Mpro. The binding free energy calculated by MM-PBSA is -24.16 kcal/mol. The binding interaction is mainly driven by van der Waals interactions, and Met-49 and Met-165 are key contributing residues[2].
Kuwanon D is one of the key active components of Cortex Mori. In a drug-disease interaction network comprising 163 targets, it acts on multiple lung cancer-related genes[3].
Kuwanon D reacts with a ferric chloride methanol solution to produce a deep purplish-red color. It yields positive results in the magnesium-hydrochloric acid test and sodium borohydride test, but a negative result in the zinc-hydrochloric acid test[1].
Kuwanon D is a drug-like compound that satisfies all of Lipinski's rules, with a bioavailability score of 0.55[2].
Kuwanon D is an active component of Cortex Mori, with an oral bioavailability of 31.09% and a drug-likeness score of 0.80, which meet the preset screening thresholds[3].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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CAS. Nr. 67172-84-3
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Molecular Weight 422.47
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Formel C25H26O6
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SMILES
O=C1C2=C(OC(C1)C3=C(O)C=C(OC4(CCC5C4C6C5(C)C)C)C6=C3)C=C(O)C=C2O
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Structure Classification
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Initial Source
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Versand
Room temperature in continental US; may vary elsewhere.
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Speicherung
Please store the product under the recommended conditions in the Certificate of Analysis.
Reinheit & Dokumentation
Verweise
Calculators
Konzentration (Stammlösung) × Volumen (Stammlösung) = Konzentration (Ziellösung) × Volumen (Ziellösung)
Kuwanon D Related Classifications
HY-N21559 Related Classifications
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