5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one (CHEM031934)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:01:39 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031934
Identification
Common Name5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one
ClassSmall Molecule
Description5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one is isolated from rice cultures of Fusarium equiseti.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H21NO5
Average Molecular Mass307.342 g/mol
Monoisotopic Mass307.142 g/mol
CAS Registry Number130767-47-4
IUPAC Name5-amino-6-(3-hydroxy-4-methoxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-amino-6-(3-hydroxy-4-methoxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one
SMILESCOCC(O)CC(=O)C1=C(N)C2=C(OC(C)(C)CC2=O)C=C1
InChI IdentifierInChI=1S/C16H21NO5/c1-16(2)7-12(20)14-13(22-16)5-4-10(15(14)17)11(19)6-9(18)8-21-3/h4-5,9,18H,6-8,17H2,1-3H3
InChI KeyNOROKJIAOJKYOE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent2,2-dimethyl-1-benzopyrans
Alternative Parents
Substituents
  • 2,2-dimethyl-1-benzopyran
  • Butyrophenone
  • Chromone
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Beta-hydroxy ketone
  • Benzenoid
  • Vinylogous amide
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP1.53ALOGPS
logP1.47ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)0.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.85 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.34 m³·mol⁻¹ChemAxon
Polarizability32.69 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-4090000000-90e4e2b66c8ad6022593Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014i-9273000000-6dcc52c7bbaaa85046d1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mo-0092000000-b8f9c1676df62cb22267Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2190000000-7d1ff1e147b3739bbfdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-9550000000-5996b2b6124bc660ebf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2059000000-8f02de8097760223cbffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gu-8293000000-af42a053156ad5fc3613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9540000000-7f308889aa424e2a668fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06r6-0495000000-44fbc8da9d3e1798af43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0590000000-9d9c3040ee86eb7bfd3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1490000000-9ca8ada481c399cd1beeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0097000000-5de2658ce334bcb67e6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btd-0090000000-6cf4e35efb442118d655Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-3960000000-9e1987b1f7155c5c0c58Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038582
FooDB IDFDB017972
Phenol Explorer IDNot Available
KNApSAcK IDC00055491
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014609
ChEBI ID174939
PubChem Compound ID131752402
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.