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
Thumb
Weight
Average: 264.3169
Monoisotopic: 264.136159128
Chemical Formula
C15H20O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHumans
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
Adverseeffects
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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

General References
Not Available
PubChem Compound
21363450
PubChem Substance
99443383
ChemSpider
57541697
PDBe Ligand
220
PDB Entries
2htx / 2hu1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0166 mg/mLALOGPS
logP3.1ALOGPS
logP1.11ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity75.48 m3·mol-1ChemAxon
Polarizability29.07 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9361
Blood Brain Barrier+0.8503
Caco-2 permeable+0.5901
P-glycoprotein substrateNon-substrate0.7265
P-glycoprotein inhibitor INon-inhibitor0.8194
P-glycoprotein inhibitor IINon-inhibitor0.8821
Renal organic cation transporterNon-inhibitor0.8724
CYP450 2C9 substrateNon-substrate0.8815
CYP450 2D6 substrateNon-substrate0.8915
CYP450 3A4 substrateNon-substrate0.6987
CYP450 1A2 substrateNon-inhibitor0.8184
CYP450 2C9 inhibitorNon-inhibitor0.8606
CYP450 2D6 inhibitorNon-inhibitor0.9458
CYP450 2C19 inhibitorNon-inhibitor0.9164
CYP450 3A4 inhibitorNon-inhibitor0.9066
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8199
Ames testAMES toxic0.6089
CarcinogenicityNon-carcinogens0.6599
BiodegradationReady biodegradable0.8983
Rat acute toxicity2.1919 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6376
hERG inhibition (predictor II)Non-inhibitor0.9668
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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
  1. 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