Record Information
Version1.0
Created at2020-09-11 15:52:26 UTC
Updated at2020-11-18 16:40:18 UTC
CannabisDB IDCDB006348
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBulnesol
DescriptionBulnesol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Bulnesol.
Structure
Thumb
Synonyms
ValueSource
BullnesolHMDB
Guai-1(10)-en-11-olHMDB
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol
Traditional Name2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol
CAS Registry NumberNot Available
SMILES
CC1CCC2=C(C)CCC(CC12)C(C)(C)O
InChI Identifier
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3
InChI KeyLGOFSGDSFQNIAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP4.35ALOGPS
logP3.42ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)19.41ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.24 m³·mol⁻¹ChemAxon
Polarizability27.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSBulnesol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9800000000-609888bba67ab368c547Spectrum
Predicted GC-MSBulnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4u-3920000000-877389d960e734424a23Spectrum
Predicted GC-MSBulnesol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-009i-5790000000-8d328feed128791aabd7Spectrum
Predicted GC-MSBulnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0290000000-159f3f87b7cfc325d4a82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ck9-1960000000-8a1f8a563853329a10322016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fes-6900000000-e900b13083beb5c686ab2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-7a5c979a1add0e1da18c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-0490000000-5387d9093698c917b3662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c01-2920000000-725d60ad252f68c250d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-6be97b080a28e25070a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0290000000-ab44597e20e0543aae722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-7930000000-6da54fe2d9b4d2da6bc22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055f-9100000000-9e8f1dd24183032dea512021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Cannabis CultivarStatusValueReferenceDetails
Sensi StarDetected and Quantified0.31 mg/g dry wt
    • David S. Wishart,...
details
Tangerine DreamDetected and Quantified0.57 mg/g dry wt
    • David S. Wishart,...
details
HMDB IDHMDB0036445
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015332
KNApSAcK IDC00029865
Chemspider ID81969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90785
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available