Camphane

Identification

Name
Camphane
Accession Number
DB04501  (EXPT00824)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
  • 1,7,7-Trimethylbicyclo(2.2.1)heptane
  • 1beta,4beta-bornane
  • 1β,4β-bornane
  • 2,5-Diketocamphane
  • Bornane
  • Bornylane
  • CAE
  • OR7980
Categories
UNII
Not Available
CAS number
464-15-3
Weight
Average: 138.2499
Monoisotopic: 138.140850576
Chemical Formula
C10H18
InChI Key
BEWYHVAWEKZDPP-WAAGHKOSSA-N
InChI
InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
IUPAC Name
(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILES
CC1(C)[C@H]2CC[C@]1(C)CC2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
92108
PubChem Substance
46507247
ChemSpider
16743887
ChEBI
41341
HET
CAE
Wikipedia
Bornane
PDB Entries
5uda / 6cpp

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
PropertyValueSource
melting point (°C)158.5 °CPhysProp
boiling point (°C)161 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.00437 mg/mLALOGPS
logP4.55ALOGPS
logP3.22ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.8 m3·mol-1ChemAxon
Polarizability17.59 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.995
Blood Brain Barrier+0.9875
Caco-2 permeable+0.7162
P-glycoprotein substrateNon-substrate0.6414
P-glycoprotein inhibitor INon-inhibitor0.7884
P-glycoprotein inhibitor IINon-inhibitor0.7895
Renal organic cation transporterNon-inhibitor0.8216
CYP450 2C9 substrateNon-substrate0.832
CYP450 2D6 substrateNon-substrate0.8093
CYP450 3A4 substrateSubstrate0.5383
CYP450 1A2 substrateNon-inhibitor0.9067
CYP450 2C9 inhibitorNon-inhibitor0.9193
CYP450 2D6 inhibitorNon-inhibitor0.9699
CYP450 2C19 inhibitorNon-inhibitor0.9343
CYP450 3A4 inhibitorNon-inhibitor0.9435
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9079
Ames testNon AMES toxic0.9235
CarcinogenicityNon-carcinogens0.7269
BiodegradationNot ready biodegradable0.6908
Rat acute toxicity1.0326 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9444
hERG inhibition (predictor II)Non-inhibitor0.8143
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (8.88 KB)
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 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
Polycyclic hydrocarbons / Saturated hydrocarbons
Substituents
Bicyclic monoterpenoid / Bornane monoterpenoid / Polycyclic hydrocarbon / Saturated hydrocarbon / Hydrocarbon / Aliphatic homopolycyclic compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
bornane (CHEBI:41341)

Targets

Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:58