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Showing Compound Rutagravine (FDB011484)

Record Information
Version1.0
Creation date2010-04-08 22:09:40 UTC
Update date2019-11-26 03:04:58 UTC
Primary IDFDB011484
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRutagravine
DescriptionRutagravine 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. Rutagravine has been detected, but not quantified in, herbs and spices. This could make rutagravine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rutagravine.
CAS Number101330-60-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.06 g/LALOGPS
logP2.3ALOGPS
logP2.61ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.97 m³·mol⁻¹ChemAxon
Polarizability34.99 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H17NO5
IUPAC name6,11-dihydroxy-6,20-dimethyl-4,8-dioxa-20-azapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
InChI IdentifierInChI=1S/C19H17NO5/c1-19(23)8-24-17-14-12(25-18(17)19)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 KeySWALXCKAJQTSAC-UHFFFAOYSA-N
Isomeric SMILESCN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC3C1OCC3(C)O)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
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Tertiary alcohol
  • Oxacycle
  • Azacycle
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • 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-MSRutagravine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9075000000-1244bc096e5f3575fd7aSpectrum
Predicted GC-MSRutagravine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bi-1405900000-a0d6661f995064d02fbfSpectrum
Predicted GC-MSRutagravine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRutagravine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0019000000-ed52f50c2b07a3d1f9712016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0019000000-2b7ea94dbdd073dfb4572016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1291000000-d9095fe856a3e7305e0e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-d44b2dffae980b7968fa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0009000000-3b56b5084e958f3f98842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1191000000-1cee95f0ff64b4a024612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-44ba58366199301e50a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0098000000-d3e1c79e6464aab680362021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053i-0059000000-19966651bdec8b6213bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-ad69679611f6ad4c80b62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0019000000-edca42c96fe11fcc7e8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-1196000000-113443014424f72386ab2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4577337
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5465778
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33446
CRC / DFC (Dictionary of Food Compounds) IDGPL94-U:GPL94-U
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
Processing...
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