Record Information
Version1.0
Creation date2010-04-08 22:11:15 UTC
Update date2019-11-26 03:10:01 UTC
Primary IDFDB014424
Secondary Accession Numbers
  • FDB013247
Chemical Information
FooDB NameXanthoperol
DescriptionPrexanthoperol, also known as hypargenin C, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Prexanthoperol.
CAS Number119817-27-5
Structure
Thumb
Synonyms
SynonymSource
Hypargenin CHMDB
Xanthoperoldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0071 g/LALOGPS
logP4.94ALOGPS
logP5.21ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.27 m³·mol⁻¹ChemAxon
Polarizability35.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H26O3
IUPAC name6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9,10-dione
InChI IdentifierInChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3
InChI KeyKVTOPOITUALWOF-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2=O
Average Molecular Weight314.4186
Monoisotopic Molecular Weight314.188194698
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Abietane diterpenoid
  • Diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • Naphthoquinone
  • Tetralin
  • Naphthalene
  • Aryl ketone
  • Quinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Ketone
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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 76.40%; H 8.33%; O 15.27%DFC
Melting PointMp 255-270° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +132.5 (c, 1.2 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPrexanthoperol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-007a-0090000000-0b253e86d44ef0ed0927Spectrum
Predicted GC-MSPrexanthoperol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-1109000000-76840f44ea0c7a63eeffSpectrum
Predicted GC-MSPrexanthoperol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0139000000-640d61d83cc6802d7672Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bj-3693000000-b985e9188166b85692f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9430000000-e0135fb1809b28d5ee1dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-56338b9e1239fbd4e747Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0019000000-d8c509515cabc261668dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-0290000000-51f7c6f24a20330b92beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-ba52484b43f69f04c157Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0301-0397000000-76e460d522861191debeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l5-5390000000-7d32c559a5b54f2baccaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-d8638daf32922c227464Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0029000000-63018d1441af1a82bc6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0190000000-7a39c02614b86257a6c4Spectrum
NMRNot Available
ChemSpider ID546062
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID628742
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34712
CRC / DFC (Dictionary of Food Compounds) IDJQL36-S:JQL37-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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