Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (2s,4s)-Alpha-Campholinic Acid
- DrugBank Accession Number
- DB02906
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2s,4s)-Alpha-Campholinic Acid (DB02906)
- Weight
- Average: 186.2481
Monoisotopic: 186.125594442 - Chemical Formula
- C10H18O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism U6-oxocamphor hydrolase Not Available Rhodococcus sp. - 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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Iridoids and derivatives
- Alternative Parents
- Monocyclic monoterpenoids / Cyclic ketones / Carbonyl hydrates / Organic oxides / Hydrocarbon derivatives
- Substituents
- 11-noriridane monoterpenoid / Aliphatic homomonocyclic compound / Carbonyl group / Carbonyl hydrate / Cyclic ketone / Hydrocarbon derivative / Ketone / Monocyclic monoterpenoid / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KAXFPJKKGITBPU-RQJHMYQMSA-N
- InChI
- InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
- IUPAC Name
- (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
- SMILES
- [H][C@@]1(C)C(=O)C[C@@]([H])(CC(O)O)C1(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287884
- PubChem Substance
- 46506193
- ChemSpider
- 4450169
- ZINC
- ZINC000012502823
- PDBe Ligand
- CAX
- PDB Entries
- 1szo
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 39.9 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.88 Chemaxon logS -0.67 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 49.46 m3·mol-1 Chemaxon Polarizability 20.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9057 Blood Brain Barrier + 0.879 Caco-2 permeable + 0.5843 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8922 P-glycoprotein inhibitor II Non-inhibitor 0.9532 Renal organic cation transporter Non-inhibitor 0.9167 CYP450 2C9 substrate Non-substrate 0.7359 CYP450 2D6 substrate Non-substrate 0.8788 CYP450 3A4 substrate Substrate 0.5677 CYP450 1A2 substrate Non-inhibitor 0.9546 CYP450 2C9 inhibitor Non-inhibitor 0.9167 CYP450 2D6 inhibitor Non-inhibitor 0.9541 CYP450 2C19 inhibitor Non-inhibitor 0.9332 CYP450 3A4 inhibitor Non-inhibitor 0.9299 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9582 Ames test Non AMES toxic 0.726 Carcinogenicity Non-carcinogens 0.7925 Biodegradation Not ready biodegradable 0.954 Rat acute toxicity 2.7362 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9953 hERG inhibition (predictor II) Non-inhibitor 0.9452
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01dv-9700000000-b34ba181c58d4c964cf8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ar9-2900000000-ca26b646b67f8e4494cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-23e648421588243f6fc1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00du-3900000000-00ffb51e16bfcb689d56 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9300000000-fc07776afdf9b94314e2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-b93552154e2fe5c2ac01 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-066v-9100000000-2cb714a268c1a14775bc 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]- 143.13493 predictedDeepCCS 1.0 (2019) [M+H]+ 145.53078 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.83229 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Rhodococcus sp.
- Pharmacological action
- Unknown
- General Function
- Catalyzes the carbon-carbon bond cleavage of the bicyclic beta-diketone 6-oxocamphor via a retro-Claisen reaction to yield the optically active (2R,4S)-beta-campholinic acid. It is also able to cleave 2,2-disubstituted cyclohexa-1,3-diones such as 2-methyl-2-propylcyclohexa-1,3-dione and 2-methyl-2-butylcyclohexa-1,3-dione which result in racemic keto acid products. Transformations of the bicyclic diketone substrates bicyclo[2.2.1]heptane 2,6-dione and bicyclo[2.2.2]octane-2,6-dione yield (S)-keto acid products.
- Specific Function
- hydrolase activity, acting on acid carbon-carbon bonds, in ketonic substances
- Gene Name
- camK
- Uniprot ID
- Q93TU6
- Uniprot Name
- 6-oxocamphor hydrolase
- Molecular Weight
- 28483.03 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52