Polypodine B (CHEM026324)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:55:30 UTC
Update Date2016-11-09 01:18:15 UTC
Accession NumberCHEM026324
Identification
Common NamePolypodine B
ClassSmall Molecule
DescriptionPolypodine b belongs to hydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing at least hydroxyl group. Polypodine b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Polypodine b can be found in lambsquarters and spinach, which makes polypodine b a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H44O8
Average Molecular Mass496.634 g/mol
Monoisotopic Mass496.304 g/mol
CAS Registry NumberNot Available
IUPAC Name4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
Traditional Name4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one
SMILESCC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C
InChI IdentifierInChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3
InChI KeyGMFLGNRCCFYOKL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentHydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Hexahydroxy bile acid, alcohol, or derivatives
  • Cholesterol-skeleton
  • Cholesterol
  • Cholestane-skeleton
  • 25-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • 20-hydroxysteroid
  • 6-oxosteroid
  • 3-hydroxysteroid
  • Oxosteroid
  • 3-hydroxy-delta-7-steroid
  • Hydroxysteroid
  • 5-hydroxysteroid
  • 14-hydroxysteroid
  • 2-hydroxysteroid
  • Delta-7-steroid
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.96 g/LALOGPS
logP0.93ALOGPS
logP-0.21ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.49ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area158.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.23 m³·mol⁻¹ChemAxon
Polarizability54.38 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0000900000-d556e3305eeb88a9b229Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-2104900000-6059dacc31402174dadaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9145800000-2db1ffcf7e34ceef25f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-b7cf10fdc1d9cb2f313fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1207900000-59f0d81ba5bfd63f3b48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01yc-2209200000-50cbaf64c2e0d6877a99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ta-0000900000-61c6c8438fcc68269a4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gvn-6903400000-08213c075d561b448e19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i9-9218000000-6635fddfc4e5383dd8d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-9863defda84a6c684301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1002900000-7d58fd30508f6500597eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0j4v-9206700000-957bc44eed0c5e4e7171Spectrum
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 IDFDB007172
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID271604
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available