(±)-ERIODICTYOL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 4049-38-1 |
| JECFA number: | 2172 |
| FEMA number: | 4715 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11095 |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| InChI | InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 |
| InChI Key | SBHXYTNGIZCORC-UHFFFAOYSA-N |
| Canonical SMILES | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O |
| Molecular Formula | C15H12O6 |
| Wikipedia | (+/-)-eriodictyol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.255 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 400.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A A A A A A A A A A A A A A A A A A A A A A A A A 0 Y I A A A A A A A A C R Q A A A G g A A C A A A D B S g m A I w B o A A B g C I A q B S A A A C C A A k I A A I i A E G i M g N J z a G N R q C e W G l 4 B U J u Q f I 7 P z O I A A B C A A I Q A B A A A I Q A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 107.0 |
| Monoisotopic Mass | 288.063 |
| Exact Mass | 288.063 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5784 |
| Human Intestinal Absorption | HIA+ | 0.9223 |
| Caco-2 Permeability | Caco2- | 0.8576 |
| P-glycoprotein Substrate | Substrate | 0.5954 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9455 |
| Non-inhibitor | 0.9253 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9218 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5959 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7669 |
| CYP450 2D6 Substrate | Non-substrate | 0.8782 |
| CYP450 3A4 Substrate | Non-substrate | 0.5849 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8188 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5787 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7926 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7926 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7009 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5488 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.8124 | |
| AMES Toxicity | Non AMES toxic | 0.7215 |
| Carcinogens | Non-carcinogens | 0.9513 |
| Fish Toxicity | High FHMT | 0.9268 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9932 |
| Honey Bee Toxicity | High HBT | 0.6147 |
| Biodegradation | Not ready biodegradable | 0.8660 |
| Acute Oral Toxicity | II | 0.4796 |
| Carcinogenicity (Three-class) | Non-required | 0.6191 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4456 | LogS |
| Caco-2 Permeability | 0.0595 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3340 | LD50, mol/kg |
| Fish Toxicity | 0.5449 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5871 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Flavonoids |
| Subclass | Flavans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Flavanones |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Flavanone - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Chromone - Benzopyran - Chromane - 1-benzopyran - Catechol - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
From ClassyFire