6α-hydroxy-castasterone (CHEM042091)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:49:32 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042091
Identification
Common Name6α-hydroxy-castasterone
ClassSmall Molecule
Description6alpha-hydroxy-castasterone belongs to pentahydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing five hydroxyl groups. 6alpha-hydroxy-castasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6alpha-hydroxy-castasterone can be found in a number of food items such as common salsify, chicory roots, muscadine grape, and ginseng, which makes 6alpha-hydroxy-castasterone a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6a-Hydroxy-castasteroneGenerator
6Α-hydroxy-castasteroneGenerator
Chemical FormulaC28H50O5
Average Molecular Mass466.703 g/mol
Monoisotopic Mass466.366 g/mol
CAS Registry NumberNot Available
IUPAC Name14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol
Traditional Name14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5,8-triol
SMILESCC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C
InChI IdentifierInChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3
InChI KeyCVXIEYXJQSRIAC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentPentahydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Ergosterol-skeleton
  • Pentahydroxy bile acid, alcohol, or derivatives
  • Ergostane-skeleton
  • 23-hydroxysteroid
  • 22-hydroxysteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 6-hydroxysteroid
  • 2-hydroxysteroid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen 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 Solubility0.046 g/LALOGPS
logP2.46ALOGPS
logP3.12ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.44ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.15 m³·mol⁻¹ChemAxon
Polarizability55.42 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l2-0001900000-f7b535a2437004fe6b4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rt-6209700000-a0a2f192971d3b7a00eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gis-8339300000-5ed2624aad5249213515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-38f42cf17c98539d2879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-5307900000-36328a165c3db321b4f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y1-8209100000-d490059e7f23c53db837Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0009300000-2b03dc9c5effc6b2fbb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-3219100000-c1e59112264571c0bddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9710000000-582467524279e5e74ef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-96549dbf4314dc430053Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0101900000-944a831f4a4286fe5894Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-2005900000-77270960ec1cf1c52befSpectrum
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 IDHMDB0304235
FooDB IDFDB030613
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21232287
ChEBI IDNot Available
PubChem Compound ID73197911
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available