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
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtein YceI Not Available Escherichia 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
- 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 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
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 0.000226 mg/mL ALOGPS logP 10.01 ALOGPS logP 15.02 Chemaxon logS -6.4 ALOGPS pKa (Strongest Acidic) 9.33 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 218.9 m3·mol-1 Chemaxon Polarizability 85.73 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.997 Blood Brain Barrier + 0.8345 Caco-2 permeable + 0.8091 P-glycoprotein substrate Substrate 0.5555 P-glycoprotein inhibitor I Non-inhibitor 0.8205 P-glycoprotein inhibitor II Non-inhibitor 0.7014 Renal organic cation transporter Non-inhibitor 0.8131 CYP450 2C9 substrate Non-substrate 0.7914 CYP450 2D6 substrate Non-substrate 0.6821 CYP450 3A4 substrate Substrate 0.6056 CYP450 1A2 substrate Inhibitor 0.7994 CYP450 2C9 inhibitor Non-inhibitor 0.6705 CYP450 2D6 inhibitor Non-inhibitor 0.8599 CYP450 2C19 inhibitor Non-inhibitor 0.5961 CYP450 3A4 inhibitor Non-inhibitor 0.565 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6232 Ames test Non AMES toxic 0.9111 Carcinogenicity Non-carcinogens 0.8635 Biodegradation Not ready biodegradable 0.6166 Rat acute toxicity 1.9252 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5078 hERG inhibition (predictor II) Non-inhibitor 0.7271
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 256.7358 predictedDeepCCS 1.0 (2019) [M+H]+ 258.5607 predictedDeepCCS 1.0 (2019) [M+Na]+ 264.21677 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtein YceI
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52