| Common Name |
Epoxyeremopetasinorol
| Description |
Epoxyeremopetasinorol is found in green vegetables. Epoxyeremopetasinorol is a constituent of Petasites japonicus (sweet coltsfoot).Epoxyeremopetasinorol belongs to the family of Oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29670 (Epoxyeremopetasinorol)
| Synonyms |
Not Available
| Chemical Formlia |
C13H20O3
| Average Molecliar Weight |
224.2961
| Monoisotopic Molecliar Weight |
224.141244506
| IUPAC Name |
1-{3-hydroxy-1b,2-dimethyl-octahydro-1aH-indeno[1,2-b]oxiren-6a-yl}ethan-1-one
| Traditional Name |
1-{3-hydroxy-1b,2-dimethyl-hexahydro-1aH-indeno[1,2-b]oxiren-6a-yl}ethanone
| CAS Registry Number |
182127-78-2
| SMILES |
CC1C(O)CCC2CC3(OC3C12C)C(C)=O
| InChI Identifier |
InChI=1S/C13H20O3/c1-7-10(15)5-4-9-6-13(8(2)14)11(16-13)12(7,9)3/h7,9-11,15H,4-6H2,1-3H3
| InChI Key |
IDTQMVOQRHWPMV-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Oxanes
| Direct Parent |
Oxanes
| Alternative Parents |
Secondary alcohols
Ketones
Cyclic alcohols and derivatives
Oxacyclic compounds
Epoxides
Dialkyl ethers
Organic oxides
Hydrocarbon derivatives
| Substituents |
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.76 mg/mLALOGPS
logP1.38ALOGPS
logP1.39ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)14.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.16 m3·mol-1ChemAxon
Polarizability24.72 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000854
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29670
| Metagene Link |
HMDB29670
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Acalisib
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 25473378