UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
Star0
Identification
- Generic Name
- UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
- DrugBank Accession Number
- DB06912
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 264.3169
Monoisotopic: 264.136159128 - Chemical Formula
- C15H20O4
- Synonyms
- Not Available
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 ULysozyme C 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 fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty aldehydes
- Direct Parent
- Fatty aldehydes
- Alternative Parents
- Acyclic monoterpenoids / Enals / Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyclic monoterpenoid / Aldehyde / Aliphatic acyclic compound / Alpha,beta-unsaturated aldehyde / Alpha-hydrogen aldehyde / Carbonyl group / Enal / Fatty aldehyde / Hydrocarbon derivative / Monoterpenoid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WRPMDTWVLJJHMV-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2
- IUPAC Name
- undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
- SMILES
- O=CCCCC=C(CCC=C(CCC=O)C=O)C=O
References
Clinical Trials
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 0.0166 mg/mL ALOGPS logP 3.1 ALOGPS logP 1.11 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 17.16 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 68.28 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 75.48 m3·mol-1 Chemaxon Polarizability 29.07 Å3 Chemaxon Number of Rings 0 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 + 0.9361 Blood Brain Barrier + 0.8503 Caco-2 permeable + 0.5901 P-glycoprotein substrate Non-substrate 0.7265 P-glycoprotein inhibitor I Non-inhibitor 0.8194 P-glycoprotein inhibitor II Non-inhibitor 0.8821 Renal organic cation transporter Non-inhibitor 0.8724 CYP450 2C9 substrate Non-substrate 0.8815 CYP450 2D6 substrate Non-substrate 0.8915 CYP450 3A4 substrate Non-substrate 0.6987 CYP450 1A2 substrate Non-inhibitor 0.8184 CYP450 2C9 inhibitor Non-inhibitor 0.8606 CYP450 2D6 inhibitor Non-inhibitor 0.9458 CYP450 2C19 inhibitor Non-inhibitor 0.9164 CYP450 3A4 inhibitor Non-inhibitor 0.9066 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8199 Ames test AMES toxic 0.6089 Carcinogenicity Non-carcinogens 0.6599 Biodegradation Ready biodegradable 0.8983 Rat acute toxicity 2.1919 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6376 hERG inhibition (predictor II) Non-inhibitor 0.9668
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-055r-1390000000-a70d47ec06d04074547c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-0980000000-5047303c287f4149c565 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0zgr-0090000000-3001352e9c48bfc99f64 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0il1-0490000000-fef005f3ac6e8afa1acb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05bk-2940000000-50796dee77a5aebf251e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-5920000000-a1de69c689ec14217b29 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-4920000000-a6ad99d7a1cdb7f3d8d0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.1969035 predictedDarkChem Lite v0.1.0 [M-H]- 161.27592 predictedDeepCCS 1.0 (2019) [M+H]+ 186.5082035 predictedDarkChem Lite v0.1.0 [M+H]+ 163.63394 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.9244035 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.75414 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsLysozyme C
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name
- LYZ
- Uniprot ID
- P61626
- Uniprot Name
- Lysozyme C
- Molecular Weight
- 16536.885 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 21:17 / Updated at June 12, 2020 16:52