5-Exo-Hydroxycamphor
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Identification
- Generic Name
- 5-Exo-Hydroxycamphor
- DrugBank Accession Number
- DB02817
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 168.2328
Monoisotopic: 168.115029756 - Chemical Formula
- C10H16O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas 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
- 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 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
- Secondary alcohols / Ketones / Cyclic alcohols and derivatives / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Bicyclic monoterpenoid / Bornane monoterpenoid / Carbonyl group / Cyclic alcohol / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 5-hydroxycamphor (CHEBI:15398) / Bicyclic monoterpenoids (LMPR0102120048)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DJQYBVLXBVJHMU-PJKMHFRUSA-N
- InChI
- InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
- IUPAC Name
- (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
- SMILES
- [H][C@@]1(O)C[C@@]2(C)C(=O)C[C@]1([H])C2(C)C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1noo / 4c9k / 4c9n / 4jx1 / 5wk7 / 6wfl / 6wgw / 6wpl
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 12.4 mg/mL ALOGPS logP 1.12 ALOGPS logP 1.24 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 14.88 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 46.08 m3·mol-1 Chemaxon Polarizability 18.62 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 + 1.0 Blood Brain Barrier + 0.9437 Caco-2 permeable + 0.7749 P-glycoprotein substrate Non-substrate 0.5577 P-glycoprotein inhibitor I Non-inhibitor 0.5766 P-glycoprotein inhibitor II Non-inhibitor 0.9543 Renal organic cation transporter Non-inhibitor 0.9115 CYP450 2C9 substrate Non-substrate 0.8277 CYP450 2D6 substrate Non-substrate 0.8615 CYP450 3A4 substrate Substrate 0.6228 CYP450 1A2 substrate Non-inhibitor 0.885 CYP450 2C9 inhibitor Non-inhibitor 0.9102 CYP450 2D6 inhibitor Non-inhibitor 0.9637 CYP450 2C19 inhibitor Non-inhibitor 0.9335 CYP450 3A4 inhibitor Non-inhibitor 0.891 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9868 Ames test Non AMES toxic 0.6871 Carcinogenicity Non-carcinogens 0.8162 Biodegradation Not ready biodegradable 0.694 Rat acute toxicity 2.2354 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9794 hERG inhibition (predictor II) Non-inhibitor 0.8465
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ffx-5900000000-5dd0a8c805633a55e39e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0zgi-0900000000-2daa14d4b5e4e092474a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-8c584268fe6a64fda653 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-2b92801dd399cabe4c7d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a7i-1900000000-a2635c4cfe42ccdb5f18 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-c70784b0bc2c1cbf0463 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-009i-1900000000-2317efbef099632718e1 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]- 135.9304549 predictedDarkChem Lite v0.1.0 [M-H]- 140.99998 predictedDeepCCS 1.0 (2019) [M+H]+ 136.6414549 predictedDarkChem Lite v0.1.0 [M+H]+ 143.4752 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.1540549 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.69252 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCamphor 5-monooxygenase
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52