Identification

PhytoHub ID
PHUB001394
Name
Urolithin B
Systematic Name
Not Available
Synonyms
  • 3-hydroxy-6H-benzo[c]chromen-6-one
  • 3-hydroxy-urolithin
  • monohydroxy-dibenzopyran-6-one
CAS Number
1139-83-9
Average Mass
212.204
Monoisotopic Mass
212.047344118
Chemical Formula
C13H8O3
IUPAC Name
urolithin B
InChI Key
WXUQMTRHPNOXBV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
SMILES
OC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2
Structure

Calculated Properties

Solubility (ALOGPS)
1.45e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
2.65
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
58.920000000000016
Polarizability
21.210096579357092
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.050380245017417
pKa (strongest acidic)
7.67363835878753
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Ellagic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Precursor

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

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin Bhumanplasma, urinegut microbiota metaboliteC13H8O3212.047344118 Publications
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