precursor

Showing entry for Butin

Identification

PhytoHub ID
PHUB000399
Name
Butin
Systematic Name
Not Available
Synonyms
  • 7,3',4'-Trihydroxyflavanone
CAS Number
Not Available
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
MJBPUQUGJNAPAZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2
SMILES
OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.88e-01 g/l
LogS (ALOGPS)
-3.16
LogP (ALOGPS)
2.55
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.28980000000003
Polarizability
27.317766988886934
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.939956994421496
pKa (strongest acidic)
7.781562272391926
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Flavanones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Ether", "Flavanone", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP010999MassBankEI-B Spectrum - -, [M]+*View Spectra

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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