Showing Compound Card for Methoxynaphthold (CDB005854)

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Record Information
Version1.0
Created at2020-04-27 17:03:12 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005854
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethoxynaphthold
Description2-Methoxy-1-naphthol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 2-Methoxy-1-naphthol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H10O2
Average Molecular Weight174.2
Monoisotopic Molecular Weight174.0681
IUPAC Name2-methoxynaphthalen-1-ol
Traditional Name2-methoxynaphthalen-1-ol
CAS Registry Number61742-13-0
SMILES
COC1=C(O)C2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H10O2/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7,12H,1H3
InChI KeyQVIKUAVXSRNDPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.72ALOGPS
logP2.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.6ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.95 m³·mol⁻¹ChemAxon
Polarizability18.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9172727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10997535
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available