Cannabis Compound Database: Showing Compound Card for Bulnesol (CDB006348)

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Record Information

Version

1.0

Created at

2020-09-11 15:52:26 UTC

Updated at

2020-11-18 16:40:18 UTC

CannabisDB ID

CDB006348

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Bulnesol

Description

Bulnesol 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bullnesol	HMDB
Guai-1(10)-en-11-ol	HMDB

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

Traditional Name

2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol

CAS Registry Number

Not 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 Key

LGOFSGDSFQNIAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.35	ALOGPS
logP	3.42	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.24 m³·mol⁻¹	ChemAxon
Polarizability	27.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Bulnesol, non-derivatized, GC-MS Spectrum	splash10-0a4l-9800000000-609888bba67ab368c547	Spectrum
Predicted GC-MS	Bulnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4u-3920000000-877389d960e734424a23	Spectrum
Predicted GC-MS	Bulnesol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-009i-5790000000-8d328feed128791aabd7	Spectrum
Predicted GC-MS	Bulnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0290000000-159f3f87b7cfc325d4a8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ck9-1960000000-8a1f8a563853329a1032	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fes-6900000000-e900b13083beb5c686ab	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-7a5c979a1add0e1da18c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0490000000-5387d9093698c917b366	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c01-2920000000-725d60ad252f68c250d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-6be97b080a28e25070a3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0290000000-ab44597e20e0543aae72	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac0-7930000000-6da54fe2d9b4d2da6bc2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-055f-9100000000-9e8f1dd24183032dea51	2021-09-22	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Cannabis Cultivar	Status	Value	Reference	Details
Sensi Star	Detected and Quantified	0.31 mg/g dry wt	David S. Wishart,...	details
Tangerine Dream	Detected and Quantified	0.57 mg/g dry wt	David S. Wishart,...	details

External Links

HMDB ID

HMDB0036445

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015332

KNApSAcK ID

C00029865

Chemspider ID

81969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90785

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for Bulnesol (CDB006348)

Structure for CDB006348 (Bulnesol)