Butein (CHEM022877)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:42:55 UTC
Update Date2016-11-09 01:17:35 UTC
Accession NumberCHEM022877
Identification
Common NameButein
ClassSmall Molecule
DescriptionA chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(e)-2',3,4,4'-TerahydroxychalconeChEBI
2',3,4,4'-TetrahydroxychalconeChEBI
3,4,2',4'-TetrahydroxychalconeChEBI
2',4',3,4-TetrahydroxychalconeMeSH
Chemical FormulaC15H12O5
Average Molecular Mass272.253 g/mol
Monoisotopic Mass272.068 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Traditional Namebutein
SMILESOC1=CC=C(C(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=C1
InChI IdentifierInChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
InChI KeyAYMYWHCQALZEGT-ORCRQEGFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Benzoyl
  • Catechol
  • Aryl ketone
  • Styrene
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.074 g/LALOGPS
logP2.61ALOGPS
logP3.33ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.8 m³·mol⁻¹ChemAxon
Polarizability27.48 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, Positivesplash10-0079-1970000000-3b861b49974b46be5baeSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 19V, positivesplash10-0bt9-0690000000-cc1d721b42a1f299b371Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 19V, positivesplash10-08fr-0970000000-0e10aa91e1e766b9e07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-68a29b4caa455b22fb0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ki-0950000000-91b48c62184834f21b29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4910000000-58de60c33d5b9886c417Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-4ecb6a02be282b901c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0590000000-978cd7bc59526c9eb027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4920000000-0f64f8b79c9b90acdaebSpectrum
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 IDHMDB0151863
FooDB IDFDB000082
Phenol Explorer IDNot Available
KNApSAcK IDC00006941
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkButein
Chemspider IDNot Available
ChEBI ID3237
PubChem Compound ID5281222
Kegg Compound IDC08578
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19643530
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20515942
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20681544
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20696233
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20826149
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21131551
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21170936
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21212525
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21770460
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21964506
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22114764
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=22155143
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=22180353
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22185775
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22245810