metabolite

Showing entry for Urolithin BR

Identification

PhytoHub ID
PHUB001948
Name
Urolithin BR
Systematic Name
Not Available
Synonyms
  • 8 hydroxy urolithin
CAS Number
Not Available
Average Mass
212.204
Monoisotopic Mass
212.047344118
Chemical Formula
C13H8O3
IUPAC Name
8-hydroxy-6H-benzo[c]chromen-6-one
InChI Key
RCVHYYIGSNMAPD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O3/c14-8-5-6-9-10-3-1-2-4-12(10)16-13(15)11(9)7-8/h1-7,14H
SMILES
OC1=CC2=C(C=C1)C1=C(OC2=O)C=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.45e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
2.63
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
58.920000000000016
Polarizability
21.192034959125127
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.061455584340694
pKa (strongest acidic)
7.325142535294004
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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