Showing Compound Card for Cannabichromene monomethylether (CDB000042)

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Record Information
Version1.0
Created at2020-04-27 17:27:16 UTC
Updated at2021-01-06 19:07:04 UTC
CannabisDB IDCDB000042
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameCannabichromene monomethylether
DescriptionCannabichromene monomethylether belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Cannabichromene monomethylether is an extremely weak basic (essentially neutral) compound (based on its pKa). Cannabichromene monomethylether is a derivative of Cannabichromene. CBC and its derivatives are as abundant as cannabinols in cannabis. Cannabichromene monomethylether is volatilized during the combustion of cannabis and it can be found in cannabis smoke. It 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 FormulaC22H32O2
Average Molecular Weight328.5
Monoisotopic Molecular Weight328.2402
IUPAC Name5-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene
Traditional Name5-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentylchromene
CAS Registry Number57412-30-3
SMILES
CCCCCC1=CC(OC)=C2C=CC(C)(CCC=C(C)C)OC2=C1
InChI Identifier
InChI=1S/C22H32O2/c1-6-7-8-11-18-15-20(23-5)19-12-14-22(4,24-21(19)16-18)13-9-10-17(2)3/h10,12,14-16H,6-9,11,13H2,1-5H3
InChI KeyKSDSETBZUIJIFF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP7.75ALOGPS
logP6.75ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity104.09 m³·mol⁻¹ChemAxon
Polarizability40.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 ID4955848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6453476
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Harding JJ, Hassett PC, Rixon KC, Bron AJ, Harvey DJ: Sugars including erythronic and threonic acids in human aqueous humour. Curr Eye Res. 1999 Aug;19(2):131-6. doi: 10.1076/ceyr.19.2.131.5334. [PubMed:10420182 ]
  2. Kwack MH, Ahn JS, Kim MK, Kim JC, Sung YK: Preventable effect of L-threonate, an ascorbate metabolite, on androgen-driven balding via repression of dihydrotestosterone-induced dickkopf-1 expression in human hair dermal papilla cells. BMB Rep. 2010 Oct;43(10):688-92. doi: 10.5483/BMBRep.2010.43.10.688. [PubMed:21034532 ]
  3. van Duynhoven J, Vaughan EE, Jacobs DM, Kemperman RA, van Velzen EJ, Gross G, Roger LC, Possemiers S, Smilde AK, Dore J, Westerhuis JA, Van de Wiele T: Metabolic fate of polyphenols in the human superorganism. Proc Natl Acad Sci U S A. 2011 Mar 15;108 Suppl 1:4531-8. doi: 10.1073/pnas.1000098107. Epub 2010 Jun 25. [PubMed:20615997 ]