Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
- DrugBank Accession Number
- DB08467
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID (DB08467)
- Weight
- Average: 300.4351
Monoisotopic: 300.20893014 - Chemical Formula
- C20H28O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
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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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Bicyclic monoterpenoids
- Alternative Parents
- Medium-chain fatty acids / Methyl-branched fatty acids / Unsaturated fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic homopolycyclic compound / Bicyclic monoterpenoid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative / Medium-chain fatty acid
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HEVXQLBAMFMFKU-IAZPEVBMSA-N
- InChI
- InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1
- IUPAC Name
- (2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid
- SMILES
- O=C(O)\C=C(/C)\C=C\C[C@]1(C)CC2=C(CCCC2(C)C)C1=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289278
- PubChem Substance
- 99444938
- ChemSpider
- 4451273
- ZINC
- ZINC000015475858
- PDBe Ligand
- RE9
- PDB Entries
- 1cbq
Clinical Trials
- Clinical Trials
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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 0.00892 mg/mL ALOGPS logP 5.75 ALOGPS logP 4.67 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.54 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 93.62 m3·mol-1 Chemaxon Polarizability 34.61 Å3 Chemaxon Number of Rings 2 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 + 0.9937 Blood Brain Barrier + 0.9742 Caco-2 permeable + 0.7317 P-glycoprotein substrate Non-substrate 0.5236 P-glycoprotein inhibitor I Non-inhibitor 0.7341 P-glycoprotein inhibitor II Inhibitor 0.6366 Renal organic cation transporter Non-inhibitor 0.8369 CYP450 2C9 substrate Non-substrate 0.8687 CYP450 2D6 substrate Non-substrate 0.8959 CYP450 3A4 substrate Substrate 0.656 CYP450 1A2 substrate Non-inhibitor 0.7741 CYP450 2C9 inhibitor Non-inhibitor 0.7324 CYP450 2D6 inhibitor Non-inhibitor 0.9371 CYP450 2C19 inhibitor Non-inhibitor 0.7409 CYP450 3A4 inhibitor Non-inhibitor 0.8779 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8452 Ames test Non AMES toxic 0.8667 Carcinogenicity Non-carcinogens 0.8357 Biodegradation Not ready biodegradable 0.9345 Rat acute toxicity 2.1458 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9145 hERG inhibition (predictor II) Non-inhibitor 0.9388
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000l-4590000000-29b707fca4dc920c7f33 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fsr-0391000000-7b6ccc17a0c5b702b9fe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0090000000-0f1d6b067473da982f36 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0532-2090000000-ed945acc16be6ef92a74 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-3890000000-f659f3fd924268ae091a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dr-6390000000-e690ddcfe4fd5dd3a542 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-2940000000-4de2e96f04b2e9370002 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]- 180.57219 predictedDeepCCS 1.0 (2019) [M+H]+ 182.93018 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.94432 predictedDeepCCS 1.0 (2019)
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transports retinoic acid to the nucleus. Regulates the access of retinoic acid to the nuclear retinoic acid receptors
- Specific Function
- Cyclin binding
- 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 21:32 / Updated at June 12, 2020 16:52