Identification
- Generic Name
- 9-(2-carboxyethyl)-10-methylanthracene endoperoxide
- DrugBank Accession Number
- DB08332
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 9-(2-carboxyethyl)-10-methylanthracene endoperoxide (DB08332)
- Weight
-
Average: 296.3172
Monoisotopic: 296.104859 - Chemical Formula
- C18H16O4
- Synonyms
-
- [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
Pharmacology
- 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 UIg gamma-1 chain C region 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/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
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Not Available
- Direct Parent
- Anthracenes
- Alternative Parents
- Dialkyl peroxides/Oxacyclic compounds/Monocarboxylic acids and derivatives/Carboxylic acids/烃德rivatives/Carbonyl compounds
- Substituents
- Anthracene/Aromatic heteropolycyclic compound/Carbonyl group/Carboxylic acid/Carboxylic acid derivative/Dialkyl peroxide/烃德rivative/Monocarboxylic acid or derivatives/Organic oxide/Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monocarboxylic acid, anthracenes, organic peroxide (CHEBI:44592)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IOWYALZFEJOVHO-HDICACEKSA-N
- InChI
-
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+
- IUPAC Name
-
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl]propanoic acid
- SMILES
-
C[C@@]12OO[C@@](CCC(O)=O)(C3=C1C=CC=C3)C1=C2C=CC=C1
References
- 一般引用
- Not Available
- External Links
- PDB Entries
- 1lo2
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- 价格
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 0.0144 mg/mL ALOGPS logP 3.67 ALOGPS logP 3.31 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.12 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 80.24 m3·mol-1 Chemaxon Polarizability 30.86 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9339 Blood Brain Barrier + 0.9541 Caco-2 permeable + 0.5432 P-glycoprotein substrate Substrate 0.5929 P-glycoprotein inhibitor I Non-inhibitor 0.779 P-glycoprotein inhibitor II Non-inhibitor 0.9513 Renal organic cation transporter Non-inhibitor 0.9014 CYP450 2C9 substrate Non-substrate 0.7782 CYP450 2D6 substrate Non-substrate 0.8546 CYP450 3A4 substrate Non-substrate 0.5653 CYP450 1A2 substrate Non-inhibitor 0.6929 CYP450 2C9 inhibitor Non-inhibitor 0.8694 CYP450 2D6 inhibitor Non-inhibitor 0.932 CYP450 2C19 inhibitor Non-inhibitor 0.8663 CYP450 3A4 inhibitor Non-inhibitor 0.8169 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.949 Ames test Non AMES toxic 0.8093 Carcinogenicity Non-carcinogens 0.9186 Biodegradation 没有准备好可生物降解 0.8576 Rat acute toxicity 2.3777 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9464 hERG inhibition (predictor II) Non-inhibitor 0.8653
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- 分子量
- 36105.695 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 21:30 / Updated at June 12, 2020 16:52