| Common Name |
O-Methylcorypalline
| Description |
O-Methylcorypalline is found in coffee and coffee products. O-Methylcorypalline is an alkaloid from Nelumbo nucifera (East Indian lotus) O-Methylcorypalline belongs to the family of Isoquinolines. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29370 (O-Methylcorypalline)
| Synonyms |
| Value |
Source |
1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methyl-isoquinolineHMDB
1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methylisoquinolineHMDB
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolineHMDB
N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolineHMDB
N-Methyl-corypallineHMDB
N-MethylheliamineHMDB
| Chemical Formlia |
C12H17NO2
| Average Molecliar Weight |
207.2689
| Monoisotopic Molecliar Weight |
207.125928793
| IUPAC Name |
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
| Traditional Name |
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
| CAS Registry Number |
16620-96-5
| SMILES |
COC1=CC2=C(CN(C)CC2)C=C1OC
| InChI Identifier |
InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
| InChI Key |
TXPPKWZEHFNZOE-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Tetrahydroisoquinolines
| Direct Parent |
Tetrahydroisoquinolines
| Alternative Parents |
Anisoles
Aralkylamines
Alkyl aryl ethers
Trialkylamines
Azacyclic compounds
Organopnictogen compounds
Hydrocarbon derivatives
| Substituents |
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
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 |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point82 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility2.19 mg/mLALOGPS
logP1.62ALOGPS
logP1.64ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.7 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.84 m3·mol-1ChemAxon
Polarizability23.69 Å3ChemAxon
Number of Rings2ChemAxon
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 |
FDB000439
| KNApSAcK ID |
C00027451
| Chemspider ID |
25766
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29370
| Metagene Link |
HMDB29370
| METLIN ID |
Not Available
| PubChem Compound |
27694
| PDB ID |
Not Available
| ChEBI ID |
769975
Product: Ruboxistaurin (hydrochloride)
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: 18201064