Record Information
Version1.0
Creation date2010-04-08 22:11:11 UTC
Update date2019-11-26 03:09:46 UTC
Primary IDFDB014289
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Carissanol
Descriptionalpha-Carissanol, also known as α-carissanol, 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. Based on a literature review a small amount of articles have been published on alpha-Carissanol.
CAS Number99957-09-2
Structure
Thumb
Synonyms
SynonymSource
a-CarissanolGenerator
Α-carissanolGenerator
(+)-alpha-CarissanolHMDB
Ansamitocin P3HMDB
[3R-(3alpha,4Abeta,7beta)]-4,4a,5,6,7,8-hexahydro-3-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenoneHMDB
[3R-(3alpha,4abeta,7beta)]-4,4a,5,6,7,8-hexahydro-3-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-Naphthalenonebiospider
alpha-Carissanolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP1.67ALOGPS
logP1.89ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.35 m³·mol⁻¹ChemAxon
Polarizability28.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O3
IUPAC name3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
InChI IdentifierInChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3
InChI KeyYLPXRNRUEGWUKL-UHFFFAOYSA-N
Isomeric SMILESCC1=C2CC(CCC2(C)CC(O)C1=O)C(C)(C)O
Average Molecular Weight252.3493
Monoisotopic Molecular Weight252.172544634
Classification
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
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +124 (c, 0.07 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Carissanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pbi-3940000000-09445a79b4061975b28bSpectrum
Predicted GC-MSalpha-Carissanol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-8398000000-b7fa731b274bd3130e11Spectrum
Predicted GC-MSalpha-Carissanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0290000000-eb3de0d1b1b8e7700255Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0frj-1970000000-74ce4aa991720d248044Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9510000000-057f39d2b57b83ed93c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7d7244485fb428f258aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uec-0490000000-9c751e949bec9b5310f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004u-1950000000-7e3ee1e8cfb2f25664cdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0390000000-a55d4aa474c5cbe6fbb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kx9-1960000000-ac147cef979470cd54bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9300000000-6a5b7100ca51bb102fbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-96235d738c6453145a08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-21cb6390e307a48dd4c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0l6r-0390000000-a273756037aab97d1ac2Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID99957
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35597
CRC / DFC (Dictionary of Food Compounds) IDJQV14-I:JPG91-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00012695
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference