beta-Eudesmol (CHEM025387)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:21:59 UTC
Update Date2026-04-06 02:20:10 UTC
Accession NumberCHEM025387
Identification
Common Namebeta-Eudesmol
ClassSmall Molecule
DescriptionA carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R,4AR,8as)-decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanolChEBI
beta-SelinenolChEBI
(2R,4AR,8as)-decahydro-8-methylene-a,a,4a-trimethyl-2-naphthylmethanolGenerator
(2R,4AR,8as)-decahydro-8-methylene-α,α,4a-trimethyl-2-naphthylmethanolGenerator
b-SelinenolGenerator
Β-selinenolGenerator
b-EudesmolGenerator
Β-eudesmolGenerator
beta-Eudesmol, (2S-(2alpha,4aalpha,8abeta))-isomerMeSH
Eudesm-4(14)-en-11-olPhytoBank
(+)-beta-EudesmolPhytoBank
(+)-β-EudesmolPhytoBank
beta-EudesmolPhytoBank
Chemical FormulaC15H26O
Average Molecular Mass222.366 g/mol
Monoisotopic Mass222.198 g/mol
CAS Registry Number473-15-4
IUPAC Name2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol
Traditional Nameβ-eudesmol
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1
InChI IdentifierInChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
InChI KeyBOPIMTNSYWYZOC-VNHYZAJKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP4.21ALOGPS
logP3.53ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.32ChemAxon
pKa (Strongest Basic)-0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.36 m³·mol⁻¹ChemAxon
Polarizability27.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0a4l-9600000000-4d69e00253e73f0e361bSpectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-00di-0900000000-37710ebc1d0a882ecce8Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0a4i-1790000000-4b748160259df190b3ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0390000000-622feb5828bf8dd0f06bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0609-2930000000-1b5044feca732d2778efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-9700000000-4d2f04e8bc1ab5b7c806Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-d313ddde27f9cb81f901Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-0490000000-e0d2e1274c533a96c1deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-1930000000-869158675ce2e4f6b83cSpectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9600000000-bfbe0937cd5dc239880fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB003839
Phenol Explorer IDNot Available
KNApSAcK IDC00000164
BiGG IDNot Available
BioCyc IDCPD-11432
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID10417
PubChem Compound ID91457
Kegg Compound IDC09664
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18242187