Identification
- Generic Name
- Emodin
- DrugBank Accession Number
- DB07715
- Background
Emodin has been investigated for the treatment of Polycystic Kidney.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Emodin (DB07715)
- Weight
- Average: 270.2369
Monoisotopic: 270.05282343 - Chemical Formula
- C15H10O5
- Synonyms
- 1,3,8-trihydroxy-6-methyl-9,10-anthracenedione
- 1,3,8-trihydroxy-6-methyl-9,10-anthraquinone
- Schuttgelb
- External IDs
- NSC-408120
- NSC-622947
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 UCasein kinase II subunit alpha Not Available Humans UPutative ketoacyl reductase Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) U3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Not Available Helicobacter pylori UAryl hydrocarbon receptor agonistHumans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcetazolamide The risk or severity of dehydration can be increased when Acetazolamide is combined with Emodin. Aclidinium The therapeutic efficacy of Emodin can be decreased when used in combination with Aclidinium. Alfentanil The therapeutic efficacy of Emodin can be decreased when used in combination with Alfentanil. Alloin The risk or severity of adverse effects can be increased when Emodin is combined with Alloin. Amantadine The therapeutic efficacy of Emodin can be decreased when used in combination with Amantadine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Anthraquinones
- Direct Parent
- Hydroxyanthraquinones
- Alternative Parents
- Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Polyols / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homopolycyclic compound / Aryl ketone / Hydrocarbon derivative / Hydroxyanthraquinone / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- hydroxyanthraquinones (CHEBI:42223) / Anthracenes and phenanthrenes, Anthraquinone type (C10343) / Anthracenes and phenanthrenes (LMPK13040008)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KA46RNI6HN
- CAS number
- 518-82-1
- InChI Key
- RHMXXJGYXNZAPX-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
- IUPAC Name
- 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
- SMILES
- CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3O)C(=O)C2=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0035214
- KEGG Compound
- C10343
- PubChem Compound
- 3220
- PubChem Substance
- 99444186
- ChemSpider
- 3107
- BindingDB
- 11318
- ChEBI
- 42223
- ChEMBL
- CHEMBL289277
- ZINC
- ZINC000003824868
- PDBe Ligand
- EMO
- Wikipedia
- Emodin
- PDB Entries
- 1f0q / 2rh4 / 2rhc / 2rhr / 3bqc / 3c13 / 3csd / 3ed0 / 3pzh / 3q9w … show 4 more
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count Not Available Terminated Treatment Kidney, Polycystic 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 0.222 mg/mL ALOGPS logP 2.66 ALOGPS logP 3.82 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 7.29 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 72.13 m3·mol-1 Chemaxon Polarizability 26.58 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 + 0.9878 Blood Brain Barrier + 0.5663 Caco-2 permeable + 0.7801 P-glycoprotein substrate Substrate 0.5422 P-glycoprotein inhibitor I Non-inhibitor 0.9619 P-glycoprotein inhibitor II Non-inhibitor 0.9432 Renal organic cation transporter Non-inhibitor 0.9058 CYP450 2C9 substrate Non-substrate 0.7113 CYP450 2D6 substrate Non-substrate 0.8963 CYP450 3A4 substrate Non-substrate 0.66 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Inhibitor 0.8825 CYP450 2D6 inhibitor Non-inhibitor 0.6118 CYP450 2C19 inhibitor Non-inhibitor 0.5367 CYP450 3A4 inhibitor Non-inhibitor 0.5424 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6156 Ames test AMES toxic 0.9108 Carcinogenicity Non-carcinogens 0.8902 Biodegradation Not ready biodegradable 0.7857 Rat acute toxicity 2.5826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9449 hERG inhibition (predictor II) Non-inhibitor 0.8974
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.8447907 predictedDarkChem Lite v0.1.0 [M-H]- 152.6837559 predictedDarkChem Standard v0.1.0 [M-H]- 151.8855316 predictedDarkChem Lite v0.1.0 [M-H]- 170.8421907 predictedDarkChem Lite v0.1.0 [M-H]- 170.9289907 predictedDarkChem Lite v0.1.0 [M-H]- 160.14413 predictedDeepCCS 1.0 (2019) [M+H]+ 172.1407907 predictedDarkChem Lite v0.1.0 [M+H]+ 156.8332436 predictedDarkChem Standard v0.1.0 [M+H]+ 158.9147546 predictedDarkChem Lite v0.1.0 [M+H]+ 173.8561907 predictedDarkChem Lite v0.1.0 [M+H]+ 173.4214907 predictedDarkChem Lite v0.1.0 [M+H]+ 162.50214 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.5860907 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.6381907 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.3041535 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.6611907 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.5845907 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.82515 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
- Gene Name
- CSNK2A1
- Uniprot ID
- P68400
- Uniprot Name
- Casein kinase II subunit alpha
- Molecular Weight
- 45143.25 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
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- actIII
- Uniprot ID
- P16544
- Uniprot Name
- Putative ketoacyl reductase
- Molecular Weight
- 27264.88 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
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Agonist
- General Function
- Transcription regulatory region dna binding
- Specific Function
- Ligand-activated transcriptional activator. Binds to the XRE promoter region of genes it activates. Activates the expression of multiple phase I and II xenobiotic chemical metabolizing enzyme genes...
- Gene Name
- AHR
- Uniprot ID
- P35869
- Uniprot Name
- Aryl hydrocarbon receptor
- Molecular Weight
- 96146.705 Da
References
- Zhang S, Qin C, Safe SH: Flavonoids as aryl hydrocarbon receptor agonists/antagonists: effects of structure and cell context. Environ Health Perspect. 2003 Dec;111(16):1877-82. [Article]
Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52