1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
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Identification
- Generic Name
- 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
- DrugBank Accession Number
- DB08127
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 204.3511
Monoisotopic: 204.187800768 - Chemical Formula
- C15H24
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 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 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
- Aliphatic homomonocyclic compound / Branched unsaturated hydrocarbon / Cyclic olefin / Cycloalkene / Cyclofarsesane sesquiterpenoid / Hydrocarbon / Olefin / Sesquiterpenoid / Unsaturated aliphatic hydrocarbon / Unsaturated hydrocarbon
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15143646
- PubChem Substance
- 99444598
- ChemSpider
- 25058473
- ZINC
- ZINC000058639152
- PDBe Ligand
- LSR
- PDB Entries
- 3cr6 / 3f8a / 3f9d / 3fa6
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 0.0267 mg/mL ALOGPS logP 6.25 ALOGPS logP 4.68 Chemaxon logS -3.9 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.23 m3·mol-1 Chemaxon Polarizability 26.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9955 Blood Brain Barrier + 0.9652 Caco-2 permeable + 0.7303 P-glycoprotein substrate Non-substrate 0.5925 P-glycoprotein inhibitor I Non-inhibitor 0.69 P-glycoprotein inhibitor II Non-inhibitor 0.6818 Renal organic cation transporter Non-inhibitor 0.7942 CYP450 2C9 substrate Non-substrate 0.8462 CYP450 2D6 substrate Non-substrate 0.8314 CYP450 3A4 substrate Substrate 0.5717 CYP450 1A2 substrate Non-inhibitor 0.8893 CYP450 2C9 inhibitor Non-inhibitor 0.901 CYP450 2D6 inhibitor Non-inhibitor 0.9515 CYP450 2C19 inhibitor Non-inhibitor 0.8911 CYP450 3A4 inhibitor Non-inhibitor 0.9428 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.702 Ames test Non AMES toxic 0.7276 Carcinogenicity Non-carcinogens 0.68 Biodegradation Not ready biodegradable 0.5905 Rat acute toxicity 1.4560 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9086 hERG inhibition (predictor II) Non-inhibitor 0.8947
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-2900000000-4950c78fc4661f648063 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0adr-2920000000-7e7130a892857e1fd2ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-50b1ca3dd416db2264b2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-4900000000-08a3193cc6287f5900ed Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-d768c6ad0f924b0141f0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001r-0900000000-04f04abed349ad16db7a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bl-9500000000-9154fdaeada191ae3891 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]- 162.72015 predictedDeepCCS 1.0 (2019) [M+H]+ 165.07816 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.17131 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsCellular retinoic acid-binding protein 2
- 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
- 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 21:28 / Updated at June 12, 2020 16:52