Record Information
Version1.0
Creation date2010-04-08 22:09:36 UTC
Update date2019-11-26 03:04:51 UTC
Primary IDFDB011356
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCoriandrin
DescriptionCoriandrin belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Coriandrin has been detected, but not quantified in, corianders (Coriandrum sativum) and herbs and spices. This could make coriandrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Coriandrin.
CAS Number116408-80-1
Structure
Thumb
Synonyms
SynonymSource
4-Methoxy-7-methyl-5H-furo(2,3-g)(2)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo(2,3-g)benzopyran-5-oneHMDB
4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9ciHMDB
CoriandrinMeSH
4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9CIdb_source
5H-Furo(2,3-g)(2)benzopyran-5-one, 4-methoxy-7-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.3ALOGPS
logP2.26ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.61 m³·mol⁻¹ChemAxon
Polarizability23.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H10O4
IUPAC name4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one
InChI IdentifierInChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3
InChI KeyBUZQIMYNOWPYHH-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2
Average Molecular Weight230.2161
Monoisotopic Molecular Weight230.057908808
Classification
Description Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • Benzopyran
  • 2-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Vinylogous ester
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.82%; H 4.38%; O 27.80%DFC
Melting PointMp 142-143°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data340 () (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCoriandrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0wni-0690000000-a61192cb45c4d52bcb50Spectrum
Predicted GC-MSCoriandrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-144a83b2ddc603cdd5d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-f2c8d34c51f58a54f55bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-0930000000-7b3f4ff100e6b3273b06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0290000000-469528402b73a8fe2d57Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0290000000-081d885c085040cd8854Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0900000000-0189d6dbc2ab545cbe40Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-b29cad5020b201a2ccb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-b29cad5020b201a2ccb8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002k-0940000000-f61f040b972bf3877180Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-e24c4d11d47d7c4f6870Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-0541954602ef16e0aecfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1490000000-ad084bb0245da690deebSpectrum
NMRNot Available
ChemSpider ID106782
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID119586
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33329
CRC / DFC (Dictionary of Food Compounds) IDGNF59-V:GNF59-V
EAFUS IDNot Available
Dr. Duke IDCORIANDRIN
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 / Bioactivities
DescriptorIDDefinitionReference
cytochrome-P450 inhibitor50183 An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).