Showing Compound Card for Methyl-4H-cyclopenta[d e f] phenanthrene (CDB005873)

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Record Information
Version1.0
Created at2020-04-27 17:05:04 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005873
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethyl-4H-cyclopenta[d e f] phenanthrene
DescriptionMethyl-4H-cyclopenta[def]phenanthrene, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene rings. Methyl-4H-cyclopenta[def]phenanthrene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC16H12
Average Molecular Weight204.27
Monoisotopic Molecular Weight204.0939
IUPAC Name4-methyltetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5,7,9,11,13-heptaene
Traditional Name4-methyltetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5,7,9,11,13-heptaene
CAS Registry Number98090-89-2
SMILES
CC1=CC=C2CC3=CC=CC4=CC=C1C2=C34
InChI Identifier
InChI=1S/C16H12/c1-10-5-6-13-9-12-4-2-3-11-7-8-14(10)16(13)15(11)12/h2-8H,9H2,1H3
InChI KeyBXCZPBRYAKLJTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • 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
logP5.07ALOGPS
logP4.58ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)17.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.68 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings4ChemAxon
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 ID134120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152169
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available