Record Information
Version1.0
Creation date2010-04-08 22:09:43 UTC
Update date2019-11-26 03:05:05 UTC
Primary IDFDB011577
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name20-Hydroxyrutacridone epoxide
Description20-Hydroxyrutacridone epoxide belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. 20-Hydroxyrutacridone epoxide has been detected, but not quantified in, herbs and spices. This could make 20-hydroxyrutacridone epoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 20-Hydroxyrutacridone epoxide.
CAS Number80565-10-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP1.87ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.31 m³·mol⁻¹ChemAxon
Polarizability34.71 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H17NO5
IUPAC name5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
InChI IdentifierInChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3
InChI KeyOJJHKXKXZMBCHJ-UHFFFAOYSA-N
Isomeric SMILESCN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C1(CO)CO1)C=C2O
Average Molecular Weight339.342
Monoisotopic Molecular Weight339.110672659
Classification
Description Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Vinylogous amide
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS20-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-2329000000-bc73c7defdf6f7f7af9aSpectrum
Predicted GC-MS20-Hydroxyrutacridone epoxide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fr2-2902700000-dd64ed600f716bf8c41dSpectrum
Predicted GC-MS20-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS20-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1039000000-9a821b864a263b08b5d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-0159000000-59eafc5035eee0078eae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2090000000-4ee2702278340a42f55e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1019000000-fabf9dcd5cebdc36de832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-1049000000-185cb91102c431f8443b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9070000000-f5f863460552ab7c85c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-44ba58366199301e50a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-7029000000-03de77b01efa9c71032f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-0094000000-7b7ad09876a27df08a7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-ad69679611f6ad4c80b62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-fbcc080662fe53ec92d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r6-0069000000-804782f554b610f442bb2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33521
CRC / DFC (Dictionary of Food Compounds) IDHCR16-A:GQX32-P
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
No data available in table
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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