Anhydrovitamin A

Identification

Generic Name
Anhydrovitamin A
DrugBank Accession Number
DB02914
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 268.4363
Monoisotopic: 268.219100896
Chemical Formula
C20H28
Synonyms
  • Anhydro-retinol

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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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
Adverseeffects
Improve decision support & research outcomes
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Improve decision support & research outcomes with our structured adverse effects data.
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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
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
PhaseStatusPurposeConditionsCount

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 Solubility0.00223 mg/mLALOGPS
logP6.81ALOGPS
logP5.67ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.19 m3·mol-1ChemAxon
Polarizability34.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9873
Blood Brain Barrier+0.9664
Caco-2 permeable+0.7286
P-glycoprotein substrateNon-substrate0.5645
P-glycoprotein inhibitor INon-inhibitor0.5916
P-glycoprotein inhibitor IINon-inhibitor0.827
Renal organic cation transporterNon-inhibitor0.8039
CYP450 2C9 substrateNon-substrate0.8589
CYP450 2D6 substrateNon-substrate0.8303
CYP450 3A4 substrateSubstrate0.5809
CYP450 1A2 substrateNon-inhibitor0.8399
CYP450 2C9 inhibitorNon-inhibitor0.8806
CYP450 2D6 inhibitorNon-inhibitor0.9387
CYP450 2C19 inhibitorNon-inhibitor0.8393
CYP450 3A4 inhibitorNon-inhibitor0.881
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6848
Ames testNon AMES toxic0.8492
CarcinogenicityNon-carcinogens0.6528
BiodegradationNot ready biodegradable0.7174
Rat acute toxicity1.5742 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9364
hERG inhibition (predictor II)Non-inhibitor0.9128
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

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52