Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2018-05-28 23:31:49 UTC
Primary IDFDB011815
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydrocotarnine
DescriptionHydrocotarnine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on Hydrocotarnine.
CAS Number550-10-7
Structure
Thumb
Synonyms
SynonymSource
Hydrocotarnine hydrobromideMeSH
Hydrocotarnine hydrochlorideMeSH
Hydrocotarnine hydrochloride monohydrateMeSH
1,2,3,4-tetrahydro-8-Methoxy-2-methyl-6,7-methylenedioxyisoquinolineHMDB
1,2,3,4-tetrahydro-8-Methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ciHMDB
HydrocotarninHMDB
Hydrocotarnine hydrochloride (JP15)HMDB
HydrocotarnineMeSH
1,2,3,4-Tetrahydro-8-methoxy-2-methyl-6,7-methylenedioxyisoquinolinedb_source
1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility9.06 g/LALOGPS
logP1.22ALOGPS
logP1.42ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)7.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.14 m³·mol⁻¹ChemAxon
Polarizability23.48 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H15NO3
IUPAC name4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
InChI IdentifierInChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
InChI KeyXXANNZJIZQTCBP-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2CN(C)CCC2=CC2=C1OCO2
Average Molecular Weight221.2524
Monoisotopic Molecular Weight221.105193351
Classification
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Acetal
  • Oxacycle
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.14%; H 6.83%; N 6.33%; O 21.69%DFC
Melting PointMp 55.5-56.5°DFC
Boiling PointBp15 182-183°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydrocotarnine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-0920000000-71686b6b951063144791Spectrum
Predicted GC-MSHydrocotarnine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHydrocotarnine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00dl-7690000000-41efb5b82af32ab82a87Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004l-2900000000-8985ab1eb7a93c545abdSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-24258fcefdd9f56b6181Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-821780930e03db8c7533Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-f132baf9c068c056acc4Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-639a7bfc7cb1a8e42d5dSpectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-05wf-3910000000-0c47ddeda51733becc84Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-2900000000-6162b38ab31f98f9cfd0Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004l-1900000000-4a553e74dfc764dc5be1Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00fr-5950000000-ccaa8799361e21320984Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-13b13b8f64f84d0b4e48Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0490000000-b6ea370fbea363acd746Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-00di-0290000000-3eb682ba84f337cbeb4aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-dab4f80e4edbcdde0263Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bc-0940000000-f8af985f710565c85025Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1900000000-6adf4d3b2a40925487f2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-8a1e163d291b00225e2eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0390000000-07bd04395e5967053ebfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ukc-3930000000-25fd1532be7f4b094ecbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f619947f25b2f196c975Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-4218e318219340d3e94dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ai-0910000000-866acb5cf078072bd0a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-5dfc485f66c2fcee5b6eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0290000000-a68323f3ed2f079f1101Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-5910000000-a6f42a0067d82a2da2ceSpectrum
NMRNot Available
ChemSpider ID3520
ChEMBL IDCHEMBL1606295
KEGG Compound IDC13534
Pubchem Compound ID3646
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33701
CRC / DFC (Dictionary of Food Compounds) IDGZM42-A:GZM42-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference