metabolite

Showing entry for 8,10-Dihydroxyurolithin

Identification

PhytoHub ID
PHUB001942
Name
8,10-Dihydroxyurolithin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
228.203
Monoisotopic Mass
228.042258738
Chemical Formula
C13H8O4
IUPAC Name
8,10-dihydroxy-6H-benzo[c]chromen-6-one
InChI Key
DYWXBBLOQHWJTM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O4/c14-7-5-9-12(10(15)6-7)8-3-1-2-4-11(8)17-13(9)16/h1-6,14-15H
SMILES
OC1=CC2=C(C(O)=C1)C1=C(OC2=O)C=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.31e-01 g/l
LogS (ALOGPS)
-2.84
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
66.76
Refractivity
60.9009
Polarizability
22.028119628631572
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.910463769098476
pKa (strongest acidic)
6.95698626349441
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", "1-hydroxy-4-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", "1-hydroxy-4-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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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