MAGNOLOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | MAGNOLOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 528-43-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 72300 |
| IUPAC Name | 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol |
| InChI | InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 |
| InChI Key | VVOAZFWZEDHOOU-UHFFFAOYSA-N |
| Canonical SMILES | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O |
| Molecular Formula | C18H18O2 |
| Wikipedia | magnolol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 266.34 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 293.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D A S A m A A w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A f A w P A O o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 266.131 |
| Exact Mass | 266.131 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7909 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.8749 |
| P-glycoprotein Substrate | Non-substrate | 0.6943 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7597 |
| Non-inhibitor | 0.6523 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8405 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8066 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7631 |
| CYP450 2D6 Substrate | Non-substrate | 0.8760 |
| CYP450 3A4 Substrate | Non-substrate | 0.6851 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8071 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8609 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8801 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9413 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6919 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9387 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8488 |
| Non-inhibitor | 0.8665 | |
| AMES Toxicity | Non AMES toxic | 0.8899 |
| Carcinogens | Non-carcinogens | 0.7613 |
| Fish Toxicity | High FHMT | 0.9962 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9938 |
| Honey Bee Toxicity | High HBT | 0.7305 |
| Biodegradation | Not ready biodegradable | 0.9629 |
| Acute Oral Toxicity | III | 0.6794 |
| Carcinogenicity (Three-class) | Non-required | 0.6008 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3573 | LogS |
| Caco-2 Permeability | 1.5856 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0106 | LD50, mol/kg |
| Fish Toxicity | 0.1400 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9675 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
From ClassyFire