Identification
- Generic Name
- Apigenin
- DrugBank Accession Number
- DB07352
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for Apigenin (DB07352)
- Weight
-
Average: 270.2369
Monoisotopic: 270.05282343 - Chemical Formula
- C15H10O5
- Synonyms
- Not Available
- External IDs
-
- LY-080400
- NSC-83244
- UCCF-031
药理学
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with 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 oncontraindications & 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 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 Taxonomy所提供的Classyfire
-
- Description
- 这种化合物属于类的有机排版ounds 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
- 黄酮
- Direct Parent
- 黄酮
- 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)/黄酮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
- 一般引用
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
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 沪元drogen Acceptor Count 5 Chemaxon 沪元drogen 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
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
- 分子量
- 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