Back to Compounds

Showing Compound 1-Hydroxyrutacridone epoxide (FDB011576)

Record Information
Version1.0
Creation date2010-04-08 22:09:43 UTC
Update date2018-05-28 23:30:57 UTC
Primary IDFDB011576
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Hydroxyrutacridone epoxide
Description1-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. Based on a literature review very few articles have been published on 1-Hydroxyrutacridone epoxide.
CAS Number101330-59-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP1.89ALOGPS
logP2.61ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.97 m³·mol⁻¹ChemAxon
Polarizability34.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H17NO5
IUPAC name1,5-dihydroxy-11-methyl-2-(2-methyloxiran-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
InChI IdentifierInChI=1S/C19H17NO5/c1-19(8-24-19)18-17(23)14-12(25-18)7-11(21)13-15(14)20(2)10-6-4-3-5-9(10)16(13)22/h3-7,17-18,21,23H,8H2,1-2H3
InChI KeyJRMIBKXNMDYCPR-UHFFFAOYSA-N
Isomeric SMILESCN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1O)C1(C)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 amide
  • Vinylogous acid
  • Secondary alcohol
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9236000000-b4eeae93f63610ce0179Spectrum
Predicted GC-MS1-Hydroxyrutacridone epoxide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5301900000-99e8e0e60cff6d370b7aSpectrum
Predicted GC-MS1-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Hydroxyrutacridone epoxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2019000000-7d5e8aaeda77e7ef957c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059f-7039000000-577fcf544b37db8e90e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8090000000-00447e643b53b513a4822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-3089000000-6cfdf4d633307c1b43762016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3029000000-75eaf017880202ca8aa22016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9040000000-9fa0ad088d9baa55ab4b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-44ba58366199301e50a32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06ri-0009000000-c57306ad0985af3be5cf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kur-0093000000-4bbab8646004ee02cfd72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-ad69679611f6ad4c80b62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-f7d555a9926b244df31f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-7019000000-3cf1b4d0c8fc03fa63152021-09-24View 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 IDHMDB33520
CRC / DFC (Dictionary of Food Compounds) IDHCR16-A:GQW73-X
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
Showing 0 to 0 of 0 entries
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