2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol

Identification

Generic Name
2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol
DrugBank Accession Number
DB03232
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 639.0474
Monoisotopic: 638.542666862
Chemical Formula
C46H70O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProtein YceINot AvailableEscherichia coli (strain K12)
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
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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 polyprenylphenols. These are compounds containing a polyisoprene chain attached to a phenol group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Polyprenylphenols
Direct Parent
Polyprenylphenols
Alternative Parents
Tetraterpenoids / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / Phenol / Polyprenylphenol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, fatty alcohol (CHEBI:40407)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VUNQJPPPTJIREN-CMAXTTDKSA-N
InChI
InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
IUPAC Name
2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC=CC=C1O

References

General References
Not Available
KEGG Compound
C05810
PubChem Compound
5280832
PubChem Substance
46507933
ChemSpider
4444381
ChEBI
40407
ZINC
ZINC000004096912
PDBe Ligand
8PP
PDB Entries
1y0g / 7sss

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 Solubility0.000226 mg/mLALOGPS
logP10.01ALOGPS
logP15.02Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)9.33Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count23Chemaxon
Refractivity218.9 m3·mol-1Chemaxon
Polarizability85.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.997
Blood Brain Barrier+0.8345
Caco-2 permeable+0.8091
P-glycoprotein substrateSubstrate0.5555
P-glycoprotein inhibitor INon-inhibitor0.8205
P-glycoprotein inhibitor IINon-inhibitor0.7014
Renal organic cation transporterNon-inhibitor0.8131
CYP450 2C9 substrateNon-substrate0.7914
CYP450 2D6 substrateNon-substrate0.6821
CYP450 3A4 substrateSubstrate0.6056
CYP450 1A2 substrateInhibitor0.7994
CYP450 2C9 inhibitorNon-inhibitor0.6705
CYP450 2D6 inhibitorNon-inhibitor0.8599
CYP450 2C19 inhibitorNon-inhibitor0.5961
CYP450 3A4 inhibitorNon-inhibitor0.565
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6232
Ames testNon AMES toxic0.9111
CarcinogenicityNon-carcinogens0.8635
BiodegradationNot ready biodegradable0.6166
Rat acute toxicity1.9252 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5078
hERG inhibition (predictor II)Non-inhibitor0.7271
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0424269000-322a384a3ef02212506c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0564-0566590000-3fdff123d279fcc4802b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-5658490000-be2af75495c1da39f687
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-b29cd31348d5378f342a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-14017f8ab990259592e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2533249000-d1ebce6dc6c557c1c33f

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
yceI
Uniprot ID
P0A8X2
Uniprot Name
Protein YceI
Molecular Weight
20912.31 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52