| Common Name |
Oxoglaucine
| Description |
Oxoglaucine is found in beverages. Oxoglaucine is an alkaloid from Annona purpurea (soncoya) Oxoglaucine belongs to the family of Benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29337 (Oxoglaucine)
| Synonyms |
| Value |
Source |
1,2,9,10-Tetramethoxy-7H-dibenzo(de,g)quinolin-7-oneHMDB
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-oneHMDB
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one, 9ciHMDB
Atheroline, O-methylHMDB
Liriodendron baseHMDB
O-MethylatherolineHMDB
| Chemical Formlia |
C20H17NO5
| Average Molecliar Weight |
351.3527
| Monoisotopic Molecliar Weight |
351.110672659
| IUPAC Name |
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
| Traditional Name |
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
| CAS Registry Number |
5574-24-3
| SMILES |
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O
| InChI Identifier |
InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
| InChI Key |
ZYKCETVKVRJFGD-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Alkaloids and derivatives
| Sub Class |
Aporphines
| Direct Parent |
Aporphines
| Alternative Parents |
Phenanthrenes and derivatives
Benzoquinolines
Naphthalenes
Isoquinolines and derivatives
Aryl ketones
Anisoles
Alkyl aryl ethers
Pyridines and derivatives
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Aporphine
Benzoquinoline
Phenanthrene
Isoquinoline
Naphthalene
Quinoline
Anisole
Aryl ketone
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Ketone
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point227 – 229 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.15 mg/mLALOGPS
logP2.79ALOGPS
logP2.63ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)3.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.88 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.49 m3·mol-1ChemAxon
Polarizability36.6 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0udi-0009000000-223dc59c7bba2e3b5408View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0zfr-0009000000-c229f91fdc41a639f32cView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-0095000000-ed22ee4dd86fa80679b7View in MoNA
| 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 |
Membrane
| 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 |
FDB000398
| KNApSAcK ID |
C00027457
| Chemspider ID |
88148
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29337
| Metagene Link |
HMDB29337
| METLIN ID |
Not Available
| PubChem Compound |
97662
| PDB ID |
Not Available
| ChEBI ID |
545617
Product: o-Dianisidine (dihydrochloride)
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: 24334068
