NAV

Guaiazulen

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Guaiazulen
DrugBank Accession Number
DB13329
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 198.3034
Monoisotopic: 198.140850576
Chemical Formula
C15H18
Synonyms
  • Guaiazulene
External IDs
  • NSC-4714
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Categories

ATC Codes
S01XA01 — Guaiazulen
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Sesquiterpenoids
Direct Parent
Guaianes
Alternative Parents
Azulenes / Aromatic hydrocarbons / Polycyclic hydrocarbons
Substituents
Aromatic homopolycyclic compound / Aromatic hydrocarbon / Azulene / Guaiane sesquiterpenoid / Hydrocarbon / Polycyclic hydrocarbon / Unsaturated hydrocarbon
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
sesquiterpene (CHEBI:5550) / Guaiane sesquiterpenoids, Eudesmanes (C09675) / Guaiane sesquiterpenoids (LMPR0103410006)
Affected organisms
Not Available

Chemical Identifiers

UNII
2OZ1K9JKQC
CAS number
489-84-9
InChI Key
FWKQNCXZGNBPFD-UHFFFAOYSA-N
InChI
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
IUPAC Name
1,4-dimethyl-7-(propan-2-yl)azulene
SMILES
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0036648
KEGG Compound
C09675
ChemSpider
3395
RxNav
26290
ChEBI
5550
ChEMBL
CHEMBL1408759
ZINC
ZINC000000968478

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CapsuleOral
GelOral
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 mg/mLALOGPS
logP4.99ALOGPS
logP5.23Chemaxon
logS-3.2ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.78 m3·mol-1Chemaxon
Polarizability25.03 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-053r-1900000000-be4c0960d06735436fe8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-0a1360dfa7cff391c3d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-953797c548ea8b62a467
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-2900000000-9efc402f5568f345fbe2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-8c735e738d6e59604e16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0900000000-6f145816ccbc3768e8bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-1900000000-9f6ca70e9c778bf021cb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-153.4823273
predicted
DarkChem Lite v0.1.0
[M-H]-153.5371273
predicted
DarkChem Lite v0.1.0
[M-H]-155.3410273
predicted
DarkChem Lite v0.1.0
[M-H]-152.04007
predicted
DeepCCS 1.0 (2019)
[M+H]+154.39807
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.49121
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at June 12, 2020 16:53