Showing metabocard for (S)-3-Hydroxy-N-methylcoclaurine (BMDB0006921)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:27:35 UTC
Update Date2020-04-22 15:19:04 UTC
BMDB IDBMDB0006921
Secondary Accession Numbers
  • BMDB06921
Metabolite Identification
Common Name(S)-3-Hydroxy-N-methylcoclaurine
Description(S)-3-Hydroxy-N-methylcoclaurine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (S)-3-Hydroxy-N-methylcoclaurine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on (S)-3-Hydroxy-N-methylcoclaurine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3'-Hydroxy-(S)-N-methylcoclaurineChEBI
3'-Hydroxy-N-methyl-(S)-coclaurineChEBI
(S)-3'-Hydroxy-N-methylcoclaurineKegg
Chemical FormulaC18H21NO4
Average Molecular Weight315.3636
Monoisotopic Molecular Weight315.147058165
IUPAC Name4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol
Traditional Name4-benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1
InChI Identifier
InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1
InChI KeyDAUPWJBRVZCBQB-AWEZNQCLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Tetrahydroisoquinoline
  • Anisole
  • Catechol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.27ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.22ChemAxon
pKa (Strongest Basic)10.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.16 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.35 m³·mol⁻¹ChemAxon
Polarizability34.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006921
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024153
KNApSAcK IDNot Available
Chemspider ID389490
KEGG Compound IDC05202
BioCyc ID3-HYDROXY-N-METHYL-S-COCLAURINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440591
PDB IDNot Available
ChEBI ID17079
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available