Isourolithin A
Showing entry for Isourolithin A
Identification
- PhytoHub ID
- PHUB001647
- Name
- Isourolithin A
- Systematic Name
- 3,9-dihydroxy-urolithin
- Synonyms
- 3,9-dihydroxy-6H-benzo[c]chromen-6-one
- 3,9-dihydroxy-urolithin
- CAS Number
- 174023-48-4
- Average Mass
- 228.203
- Monoisotopic Mass
- 228.042258738
- Chemical Formula
- C13H8O4
- IUPAC Name
- 3,9-dihydroxy-6H-benzo[c]chromen-6-one
- InChI Key
- WDGSXHQNUPZEHA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H8O4/c14-7-2-4-10-11(5-7)9-3-1-8(15)6-12(9)17-13(10)16/h1-6,14-15H
- SMILES
OC1=CC2=C(C=C1)C1=C(C=CC(O)=C1)C(=O)O2
- Structure
Structure for Isourolithin A
Calculated Properties
- Solubility (ALOGPS)
- 2.67e-01 g/l
- LogS (ALOGPS)
- -2.93
- LogP (ALOGPS)
- 2.21
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 66.76
- Refractivity
- 60.90090000000001
- Polarizability
- 22.211138825781212
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.085422647906853
- pKa (strongest acidic)
- 7.544547827031298
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Ellagitannin metabolites
- Sub-class
- Urolithins (and ellagic acid metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ellagic acid | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
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", "Phenol", "Pyran", "Pyranone"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found