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