Showing Compound Card for 3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol (CDB000446)

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Record Information
Version1.0
Created at2020-03-19 00:37:24 UTC
Updated at2020-11-18 16:35:10 UTC
CannabisDB IDCDB000446
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol
Description3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol, also known as OH-iso-HHCV, belongs to organic compounds. It is one of more than 120 cannabinoid compounds that are known in cannabis plant. It belongs to the Miscellaneous class of cannabinoid compounds. (PMID: 6991645 )
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H28O3
Average Molecular Weight304.43
Monoisotopic Molecular Weight304.2038
IUPAC Name(1R,9R,12R)-12-(2-hydroxypropan-2-yl)-9-methyl-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-3-ol
Traditional Name(1R,9R,12R)-12-(2-hydroxypropan-2-yl)-9-methyl-5-propyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-3-ol
CAS Registry NumberNot Available
SMILES
CCCC1=CC2=C([C@@H]3C[C@@](C)(CC[C@H]3C(C)(C)O)O2)C(O)=C1
InChI Identifier
InChI=1S/C19H28O3/c1-5-6-12-9-15(20)17-13-11-19(4,22-16(17)10-12)8-7-14(13)18(2,3)21/h9-10,13-14,20-21H,5-8,11H2,1-4H3/t13-,14-,19-/m1/s1
InChI KeyRRQVSLLVCGRJNI-PJIJBLCYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Tertiary alcohol
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.61ALOGPS
logP4.07ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)10.04ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.44 m³·mol⁻¹ChemAxon
Polarizability35.49 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,4,5,6-Tetrahydro-7-hydroxy-alpha-alpha-2-trimethyl-9-propyl-2,6-methano-2H-1-benzoxocin-5-methanol, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]