Identification

PhytoHub ID
PHUB001398
Name
Urolithin D
Systematic Name
Not Available
Synonyms
  • 3,4,8,9-tetrahydroxy-urolithin
  • tetrahydroxy-dibenzopyran-6-one
CAS Number
131086-98-1
Average Mass
260.201
Monoisotopic Mass
260.032087978
Chemical Formula
C13H8O6
IUPAC Name
3,4,8,9-tetrahydroxybenzo[c]chromen-6-one
InChI Key
NEZDQSKPNPRYAW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H
SMILES
OC1=CC2=C(C=C1O)C1=CC=C(O)C(O)=C1OC2=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.20e-01 g/l
LogS (ALOGPS)
-2.79
LogP (ALOGPS)
1.93
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
0
Polar Surface Area
107.22
Refractivity
64.86270000000002
Polarizability
24.131212088370738
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.686132418476387
pKa (strongest acidic)
7.321175362451282
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
Hydroxycoumarins
Direct Parent Name
7,8-dihydroxycoumarins
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", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Ellagic acid Urolithin Dhumanplasma, urinegut microbiota metaboliteC13H8O6260.032087978 Publications
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