Anhydrovitamin A
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Anhydrovitamin A
- DrugBank Accession Number
- DB02914
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 268.4363
Monoisotopic: 268.219100896 - Chemical Formula
- C20H28
- Synonyms
- Anhydro-retinol
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
- 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
- 235BBF3K97
- CAS number
- 1224-78-8
- InChI Key
- FWNRILWHNGFAIN-OYUWDNMLSA-N
- InChI
- InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
- IUPAC Name
- (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
- SMILES
- C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0062447
- PubChem Compound
- 5287678
- PubChem Substance
- 46507241
- ChemSpider
- 4449996
- ZINC
- ZINC000049499553
- PDBe Ligand
- ANR
- PDB Entries
- 1x8k / 5fjg
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 0.00223 mg/mL ALOGPS logP 6.81 ALOGPS logP 5.67 Chemaxon logS -5.1 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96.19 m3·mol-1 Chemaxon Polarizability 34.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9873 Blood Brain Barrier + 0.9664 Caco-2 permeable + 0.7286 P-glycoprotein substrate Non-substrate 0.5645 P-glycoprotein inhibitor I Non-inhibitor 0.5916 P-glycoprotein inhibitor II Non-inhibitor 0.827 Renal organic cation transporter Non-inhibitor 0.8039 CYP450 2C9 substrate Non-substrate 0.8589 CYP450 2D6 substrate Non-substrate 0.8303 CYP450 3A4 substrate Substrate 0.5809 CYP450 1A2 substrate Non-inhibitor 0.8399 CYP450 2C9 inhibitor Non-inhibitor 0.8806 CYP450 2D6 inhibitor Non-inhibitor 0.9387 CYP450 2C19 inhibitor Non-inhibitor 0.8393 CYP450 3A4 inhibitor Non-inhibitor 0.881 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6848 Ames test Non AMES toxic 0.8492 Carcinogenicity Non-carcinogens 0.6528 Biodegradation Not ready biodegradable 0.7174 Rat acute toxicity 1.5742 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9364 hERG inhibition (predictor II) Non-inhibitor 0.9128
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-1290000000-016a94e4ec3a2dd2b25e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00vi-7980000000-12e1a4e8155cf0d4add0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-8ced15603e7e632c1a8b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014s-0950000000-984dffd45dc3d9c9d9fc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004r-9840000000-053f351afd376ea0cb40 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-2910000000-2e4e56e4bdf5872d850c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9500000000-499608ba5a5a8a856f90 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]- 191.8409412 predictedDarkChem Lite v0.1.0 [M-H]- 191.9429412 predictedDarkChem Lite v0.1.0 [M-H]- 191.63411 predictedDeepCCS 1.0 (2019) [M+H]+ 194.02968 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.94252 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52