Identification
- Generic Name
- Fisetin
- DrugBank Accession Number
- DB07795
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Fisetin (DB07795)
- Weight
- Average: 286.2363
Monoisotopic: 286.047738052 - Chemical Formula
- C15H10O6
- Synonyms
- 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one
- 3,3',4',7-Tetrahydroxyflavone
- 3,7,3',4'-tetrahydroxyflavone
- 5-Desoxyquercetin
- 7,3',4'-Trihydroxyflavonol
- External IDs
- C.I. 75620
- NSC-407010
- NSC-656275
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin homolog Not Available SaHV-2 UCyclin-dependent kinase 6 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavonols. These are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavones
- Direct Parent
- Flavonols
- Alternative Parents
- 7-hydroxyflavonoids / 4'-hydroxyflavonoids / 3-hydroxyflavonoids / 3'-hydroxyflavonoids / Chromones / Catechols / Pyranones and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives show 5 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3'-hydroxyflavonoid / 3-hydroxyflavone / 3-hydroxyflavonoid / 4'-hydroxyflavonoid / 7-hydroxyflavonoid / Aromatic heteropolycyclic compound / Benzenoid show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- tetrahydroxyflavone, 3'-hydroxyflavonoid, 7-hydroxyflavonol (CHEBI:42567) / flavonols (C10041) / Flavones and Flavonols (LMPK12111566)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OO2ABO9578
- CAS number
- 528-48-3
- InChI Key
- XHEFDIBZLJXQHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
- SMILES
- OC1=CC2=C(C=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C10041
- PubChem Compound
- 5281614
- PubChem Substance
- 99444266
- ChemSpider
- 4444933
- BindingDB
- 7457
- ChEBI
- 42567
- ChEMBL
- CHEMBL31574
- ZINC
- ZINC000000039111
- PDBe Ligand
- FSE
- Wikipedia
- Fisetin
- PDB Entries
- 1xo2 / 3p0h / 4rlt
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Enrolling by Invitation Treatment Coronavirus (SARS-CoV) / Coronavirus Disease 2019 (COVID‑19) 1 2 Enrolling by Invitation Treatment Coronavirus Disease 2019 (COVID‑19) 1 2 Enrolling by Invitation Treatment Coronavirus Disease 2019 (COVID‑19) / Infections, Coronavirus 1 2 Not Yet Recruiting Treatment Childhood Cancers / Frailty 1 2 Recruiting Supportive Care Healthy Subjects (HS) 1 1 Not Yet Recruiting Treatment Aging 1 1, 2 Not Yet Recruiting Treatment Osteoarthritis of the Knee 1 1, 2 Recruiting Treatment Femoro-acetabular Impingement (FAI) 1 1, 2 Recruiting Treatment Osteoarthritis of the Knee 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.151 mg/mL ALOGPS logP 2.03 ALOGPS logP 1.81 ChemAxon logS -3.3 ALOGPS pKa (Strongest Acidic) 6.32 ChemAxon pKa (Strongest Basic) -3.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 107.22 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 74.88 m3·mol-1 ChemAxon Polarizability 27.64 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9833 Blood Brain Barrier + 0.5116 Caco-2 permeable - 0.8367 P-glycoprotein substrate Substrate 0.551 P-glycoprotein inhibitor I Non-inhibitor 0.9018 P-glycoprotein inhibitor II Non-inhibitor 0.8259 Renal organic cation transporter Non-inhibitor 0.9242 CYP450 2C9 substrate Non-substrate 0.8088 CYP450 2D6 substrate Non-substrate 0.911 CYP450 3A4 substrate Non-substrate 0.663 CYP450 1A2 substrate Inhibitor 0.9249 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.923 CYP450 2C19 inhibitor Non-inhibitor 0.6965 CYP450 3A4 inhibitor Non-inhibitor 0.7054 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5409 Ames test Non AMES toxic 0.5905 Carcinogenicity Non-carcinogens 0.939 Biodegradation Not ready biodegradable 0.8902 Rat acute toxicity 3.1831 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9774 hERG inhibition (predictor II) Non-inhibitor 0.8374
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- SaHV-2
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- May be highly relevant to the process of cellular transformation and rapid T-cell proliferation effected by HVS during latent infections of T-cells in susceptible hosts.
- Gene Name
- 72
- Uniprot ID
- Q01043
- Uniprot Name
- Cyclin homolog
- Molecular Weight
- 28637.055 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cyclin-dependent protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle and differentiation; promotes G1/S transition. Phosphorylates pRB/RB1 and NPM1. Interacts with D-type G1 cyclins during int...
- Gene Name
- CDK6
- Uniprot ID
- Q00534
- Uniprot Name
- Cyclin-dependent kinase 6
- Molecular Weight
- 36938.025 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52