(4R)-limonene 1α,2α-epoxide
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Identification
- Generic Name
- (4R)-limonene 1α,2α-epoxide
- DrugBank Accession Number
- DB02924
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 152.2334
Monoisotopic: 152.120115134 - Chemical Formula
- C10H16O
- Synonyms
- (+)-trans-limonene oxide
- (1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
- (4R)-limonene 1alpha,2alpha-epoxide
- 1α,2α-epoxy-4βH-p-menth-8-ene
- D-limonene 1,2-epoxide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEpididymal-specific lipocalin-9 Not Available Humans - 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 oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxepanes
- Sub Class
- Not Available
- Direct Parent
- Oxepanes
- Alternative Parents
- Oxacyclic compounds / Epoxides / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Aliphatic heteropolycyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxepane / Oxirane
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- (4R)-limonene 1,2-epoxide (CHEBI:35669)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KBX06MQJ5Y
- CAS number
- 6909-30-4
- InChI Key
- CCEFMUBVSUDRLG-KXUCPTDWSA-N
- InChI
- InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
- IUPAC Name
- (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
- SMILES
- CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 7t9e
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 0.351 mg/mL ALOGPS logP 2.81 ALOGPS logP 2.32 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 45.24 m3·mol-1 Chemaxon Polarizability 18.19 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9818 Blood Brain Barrier + 0.9626 Caco-2 permeable + 0.6665 P-glycoprotein substrate Substrate 0.5882 P-glycoprotein inhibitor I Non-inhibitor 0.6437 P-glycoprotein inhibitor II Non-inhibitor 0.8979 Renal organic cation transporter Non-inhibitor 0.7839 CYP450 2C9 substrate Non-substrate 0.8586 CYP450 2D6 substrate Non-substrate 0.8429 CYP450 3A4 substrate Substrate 0.5669 CYP450 1A2 substrate Inhibitor 0.7089 CYP450 2C9 inhibitor Non-inhibitor 0.5512 CYP450 2D6 inhibitor Non-inhibitor 0.9316 CYP450 2C19 inhibitor Inhibitor 0.5571 CYP450 3A4 inhibitor Non-inhibitor 0.8418 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8628 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8036 Biodegradation Not ready biodegradable 0.6793 Rat acute toxicity 1.6719 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8685 hERG inhibition (predictor II) Non-inhibitor 0.8547
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-4900000000-1a44a72e47a1c0c9fc0b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-bb0491d1e961e36f86d4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-18772c7b4598c05a0f1c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052o-9700000000-1b2b378672722a01826b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014u-9200000000-4c3c0c906e02dffc4489 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0le9-5900000000-52972fa961bfc46d6b99 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]- 135.6923868 predictedDarkChem Lite v0.1.0 [M-H]- 136.0703868 predictedDarkChem Lite v0.1.0 [M-H]- 137.2376 predictedDeepCCS 1.0 (2019) [M+H]+ 137.0244868 predictedDarkChem Lite v0.1.0 [M+H]+ 136.9385868 predictedDarkChem Lite v0.1.0 [M+H]+ 139.63316 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.3105868 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.0107868 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.54567 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEpididymal-specific lipocalin-9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transporter activity
- Specific Function
- Not Available
- Gene Name
- LCN9
- Uniprot ID
- Q8WX39
- Uniprot Name
- Epididymal-specific lipocalin-9
- Molecular Weight
- 20284.895 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