Hydrocotarnine (CHEM027869)

Record Information
Version1.0
Creation Date2016-05-26 00:02:27 UTC
Update Date2026-08-18 18:27:46 UTC
Accession NumberCHEM027869
Identification
Common NameHydrocotarnine
ClassSmall Molecule
Description
Hydrocotarnine is an alkaloid from opium (Papaver somniferum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
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
Chemical FormulaC12H15NO3
Average Molecular Mass221.252 g/mol
Monoisotopic Mass221.105 g/mol
CAS Registry Number550-10-7
IUPAC Name4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
Traditional Namehydrocotarnine
SMILESCOC1=C2CN(C)CCC2=CC2=C1OCO2
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033701
FooDB IDFDB011815
Phenol Explorer IDNot Available
KNApSAcK IDC00058134
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3520
ChEBI IDNot Available
PubChem Compound ID3646
Kegg Compound IDC13534
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.