Apigenin
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Identification
- Generic Name
- Apigenin
- DrugBank Accession Number
- DB07352
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 270.2369
Monoisotopic: 270.05282343 - Chemical Formula
- C15H10O5
- Synonyms
- Not Available
- External IDs
- LY-080400
- NSC-83244
- UCCF-031
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Not Available Helicobacter pylori - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavones
- Direct Parent
- Flavones
- Alternative Parents
- 7-hydroxyflavonoids / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / Chromones / Pyranones and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Vinylogous acids / Heteroaromatic compounds show 4 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- trihydroxyflavone (CHEBI:18388) / flavones, Flavones and Flavonols (C01477) / Flavones and Flavonols (LMPK12110005)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7V515PI7F6
- CAS number
- 520-36-5
- InChI Key
- KZNIFHPLKGYRTM-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
- SMILES
- OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002124
- KEGG Compound
- C01477
- PubChem Compound
- 5280443
- PubChem Substance
- 99443823
- ChemSpider
- 4444100
- BindingDB
- 7458
- 1368130
- ChEBI
- 18388
- ChEMBL
- CHEMBL28
- ZINC
- ZINC000003871576
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- AGI
- Wikipedia
- Apigenin
- PDB Entries
- 3amy / 3cf9 / 4der / 4dgm / 4hkk / 4wo0 / 5auv / 5i2h / 5uqt / 7d3a
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count Not Available Recruiting Treatment Neurodegenerative Disorders / Parkinson's Disease (PD) 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 0.118 mg/mL ALOGPS logP 3.07 ALOGPS logP 2.71 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 6.57 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 72.91 m3·mol-1 Chemaxon Polarizability 26.78 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 + 0.9887 Blood Brain Barrier + 0.6364 Caco-2 permeable + 0.8541 P-glycoprotein substrate Non-substrate 0.5073 P-glycoprotein inhibitor I Non-inhibitor 0.9543 P-glycoprotein inhibitor II Non-inhibitor 0.7525 Renal organic cation transporter Non-inhibitor 0.9037 CYP450 2C9 substrate Non-substrate 0.7813 CYP450 2D6 substrate Non-substrate 0.9126 CYP450 3A4 substrate Non-substrate 0.6907 CYP450 1A2 substrate Inhibitor 0.9222 CYP450 2C9 inhibitor Inhibitor 0.7746 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Inhibitor 0.7043 CYP450 3A4 inhibitor Inhibitor 0.958 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7316 Ames test Non AMES toxic 0.8906 Carcinogenicity Non-carcinogens 0.9181 Biodegradation Not ready biodegradable 0.8384 Rat acute toxicity 2.6983 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9559 hERG inhibition (predictor II) Non-inhibitor 0.9098
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.8712907 predictedDarkChem Lite v0.1.0 [M-H]- 165.3118112 predictedDarkChem Lite v0.1.0 [M-H]- 174.0241907 predictedDarkChem Lite v0.1.0 [M-H]- 174.2272907 predictedDarkChem Lite v0.1.0 [M-H]- 159.7925 predictedDeepCCS 1.0 (2019) [M+H]+ 175.3425907 predictedDarkChem Lite v0.1.0 [M+H]+ 163.6764763 predictedDarkChem Lite v0.1.0 [M+H]+ 174.3631907 predictedDarkChem Lite v0.1.0 [M+H]+ 175.1828907 predictedDarkChem Lite v0.1.0 [M+H]+ 162.1505 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.5130907 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.6806128 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.6191907 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.9290907 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.24365 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Helicobacter pylori
- Pharmacological action
- Unknown
- General Function
- 3-hydroxyoctanoyl-[acyl-carrier-protein] dehydratase activity
- Specific Function
- Involved in unsaturated fatty acids biosynthesis. Catalyzes the dehydration of short chain beta-hydroxyacyl-ACPs and long chain saturated and unsaturated beta-hydroxyacyl-ACPs.Involved in unsaturat...
- Gene Name
- fabZ
- Uniprot ID
- Q5G940
- Uniprot Name
- 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
- Molecular Weight
- 18184.08 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 21:20 / Updated at June 12, 2020 16:52