1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

Identification

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Name
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
Accession Number
DB08127
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 204.3511
Monoisotopic: 204.187800768
Chemical Formula
C15H24
InChI Key
KUEVAPFABUUVHS-AYCKBHPDSA-N
InChI
InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+
IUPAC Name
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene
SMILES
C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
15143646
PubChem Substance
99444598
ChemSpider
25058473
HET
LSR
PDB Entries
3cr6 / 3f8a / 3f9d / 3fa6

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0267 mg/mLALOGPS
logP6.25ALOGPS
logP4.68ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.23 m3·mol-1ChemAxon
Polarizability26.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9652
Caco-2 permeable+0.7303
P-glycoprotein substrateNon-substrate0.5925
P-glycoprotein inhibitor INon-inhibitor0.69
P-glycoprotein inhibitor IINon-inhibitor0.6818
Renal organic cation transporterNon-inhibitor0.7942
CYP450 2C9 substrateNon-substrate0.8462
CYP450 2D6 substrateNon-substrate0.8314
CYP450 3A4 substrateSubstrate0.5717
CYP450 1A2 substrateNon-inhibitor0.8893
CYP450 2C9 inhibitorNon-inhibitor0.901
CYP450 2D6 inhibitorNon-inhibitor0.9515
CYP450 2C19 inhibitorNon-inhibitor0.8911
CYP450 3A4 inhibitorNon-inhibitor0.9428
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.702
Ames testNon AMES toxic0.7276
CarcinogenicityNon-carcinogens0.68
BiodegradationNot ready biodegradable0.5905
Rat acute toxicity1.4560 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9086
hERG inhibition (predictor II)Non-inhibitor0.8947
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Sesquiterpenoids
Direct Parent
Sesquiterpenoids
Alternative Parents
Branched unsaturated hydrocarbons / Cycloalkenes / Unsaturated aliphatic hydrocarbons
Substituents
Cyclofarsesane sesquiterpenoid / Sesquiterpenoid / Branched unsaturated hydrocarbon / Cycloalkene / Cyclic olefin / Unsaturated aliphatic hydrocarbon / Unsaturated hydrocarbon / Olefin / Hydrocarbon / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Transports retinoic acid to the nucleus. Regulates the access of retinoic acid to the nuclear retinoic acid receptors.
Gene Name
CRABP2
Uniprot ID
P29373
Uniprot Name
Cellular retinoic acid-binding protein 2
Molecular Weight
15692.925 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. [PubMed:10592235]

Drug created on September 15, 2010 15:28 / Updated on December 02, 2019 08:03