Identification
- Generic Name
- Kaempherol
- DrugBank Accession Number
- DB01852
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Kaempherol (DB01852)
- Weight
- Average: 286.2363
Monoisotopic: 286.047738052 - Chemical Formula
- C15H10O6
- Synonyms
- Not Available
- External IDs
- NSC-407289
- NSC-656277
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUDP-glucuronosyltransferase 3A1 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. View sample adverse effects data in our new Data Library!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 / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / 3-hydroxyflavonoids / Chromones / Pyranones and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Vinylogous acids show 5 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3-hydroxyflavone / 3-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Aromatic heteropolycyclic compound / Benzenoid show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- tetrahydroxyflavone, flavonols, 7-hydroxyflavonol (CHEBI:28499) / flavonols, Flavones and Flavonols (C05903) / Flavones and Flavonols (LMPK12110003)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 731P2LE49E
- CAS number
- 520-18-3
- InChI Key
- IYRMWMYZSQPJKC-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
- IUPAC Name
- 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
- SMILES
- OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0005801
- KEGG Compound
- C05903
- PubChem Compound
- 5280863
- PubChem Substance
- 46507811
- ChemSpider
- 4444395
- BindingDB
- 7462
- ChEBI
- 28499
- ChEMBL
- CHEMBL150
- ZINC
- ZINC000003869768
- PDBe Ligand
- KMP
- Wikipedia
- Kaempferol
- PDB Entries
- 1h1m / 2c1z / 3qwh / 4det / 4rel / 5aux / 5av2 / 5av3 / 6m8b / 7vej
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 277 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 0.178 mg/mL ALOGPS logP 1.99 ALOGPS logP 2.46 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 6.38 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 27.59 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 + 0.9855 Blood Brain Barrier + 0.6286 Caco-2 permeable - 0.7447 P-glycoprotein substrate Substrate 0.5139 P-glycoprotein inhibitor I Non-inhibitor 0.8869 P-glycoprotein inhibitor II Non-inhibitor 0.6099 Renal organic cation transporter Non-inhibitor 0.9145 CYP450 2C9 substrate Non-substrate 0.7797 CYP450 2D6 substrate Non-substrate 0.9075 CYP450 3A4 substrate Non-substrate 0.6591 CYP450 1A2 substrate Inhibitor 0.9108 CYP450 2C9 inhibitor Inhibitor 0.8948 CYP450 2D6 inhibitor Non-inhibitor 0.9083 CYP450 2C19 inhibitor Inhibitor 0.6434 CYP450 3A4 inhibitor Inhibitor 0.7241 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7652 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.9363 Biodegradation Not ready biodegradable 0.8854 Rat acute toxicity 3.0825 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9795 hERG inhibition (predictor II) Non-inhibitor 0.8734
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.4683465 predictedDarkChem Lite v0.1.0 [M-H]- 159.5875843 predictedDarkChem Standard v0.1.0 [M-H]- 170.4631465 predictedDarkChem Lite v0.1.0 [M-H]- 176.7423465 predictedDarkChem Lite v0.1.0 [M-H]- 170.6710465 predictedDarkChem Lite v0.1.0 [M-H]- 164.96855 predictedDeepCCS 1.0 (2019) [M+H]+ 172.0079465 predictedDarkChem Lite v0.1.0 [M+H]+ 162.7049477 predictedDarkChem Standard v0.1.0 [M+H]+ 170.9043465 predictedDarkChem Lite v0.1.0 [M+H]+ 178.3813465 predictedDarkChem Lite v0.1.0 [M+H]+ 171.9502465 predictedDarkChem Lite v0.1.0 [M+H]+ 167.32654 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.5285465 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.184349 predictedDarkChem Standard v0.1.0 [M+Na]+ 170.2626821 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.9883465 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.4197 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Udp-glycosyltransferase activity
- Specific Function
- UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. The...
- Gene Name
- UGT3A1
- Uniprot ID
- Q6NUS8
- Uniprot Name
- UDP-glucuronosyltransferase 3A1
- Molecular Weight
- 59150.34 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52