precursor

Showing entry for Butein

Identification

PhytoHub ID
PHUB001708
Name
Butein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
InChI Key
AYMYWHCQALZEGT-ORCRQEGFSA-N
InChI Identifier
InChI=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+
SMILES
OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.38e-02 g/l
LogS (ALOGPS)
-3.57
LogP (ALOGPS)
2.61
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
97.99000000000001
Refractivity
74.80060000000002
Polarizability
27.509142178423282
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.304198198345333
pKa (strongest acidic)
7.110531623615194
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Linear 1,3-diarylpropanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Chalcones and dihydrochalcones
Direct Parent Name
2'-Hydroxychalcones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acryloyl compounds", "Aryl ketones", "Benzoyl derivatives", "Catechols", "Cinnamylphenols", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Organic oxides", "Resorcinols", "Styrenes", "Vinylogous acids"]
External Descriptor Annotations
["Chalcones and dihydrochalcones", "chalcones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "Acryloyl-group", "Alpha,beta-unsaturated ketone", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Catechol", "Cinnamylphenol", "Enone", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Styrene", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 19V, positivesplash10-0bt9-0690000000-cc1d721b42a1f299b3712020-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT 19V, positivesplash10-08fr-0970000000-0e10aa91e1e766b9e07f2020-07-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-68a29b4caa455b22fb0e2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ki-0950000000-91b48c62184834f21b292016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4910000000-58de60c33d5b9886c4172016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0290000000-4ecb6a02be282b901c912016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0590000000-978cd7bc59526c9eb0272016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4920000000-0f64f8b79c9b90acdaeb2016-08-03View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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