2,2-Bichavicol Details
:
IUPAC Name
Magnolol
:Chemical Class
Alcohol
:CAS Registry Number
528-43-8
:Description
:Fragrance Type
Bitter aroma
Physical and Chemical properties
| PUBCHEM ID | 72300 |
| Molecular Weight (g/mol) | 266.342 |
| Molecular Formula | C18H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Magnolol |
| Canonical SMILES | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O |
| PUBCHEM IUPAC INCHIKEY | VVOAZFWZEDHOOU-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -7.296 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.88 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.12387 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 528-43-8 | AIF1 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of AIF1 protein] | decreases^reaction|increases^expression | 26756313 |
| 2 | 528-43-8 | BAX | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of BAX protein] | decreases^reaction|increases^expression | 26756313 |
| 3 | 528-43-8 | BCL2 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in decreased expression of BCL2 protein] | decreases^expression|decreases^reaction | 26756313 |
| 4 | 528-43-8 | CASP3 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of CASP3 protein modified form] | decreases^reaction|increases^expression | 26756313 |
| 5 | 528-43-8 | CCND1 | magnolol results in decreased expression of CCND1 mRNA | decreases^expression | 23274740 | |
| 6 | 528-43-8 | CCND1 | magnolol results in decreased expression of CCND1 protein | decreases^expression | 23274740 | |
| 7 | 528-43-8 | CCNE1 | magnolol results in decreased expression of CCNE1 mRNA | decreases^expression | 23274740 | |
| 8 | 528-43-8 | CCNE1 | magnolol results in decreased expression of CCNE1 protein | decreases^expression | 23274740 | |
| 9 | 528-43-8 | CDK2 | magnolol results in decreased expression of CDK2 mRNA | decreases^expression | 23274740 | |
| 10 | 528-43-8 | CDK2 | magnolol results in decreased expression of CDK2 protein | decreases^expression | 23274740 | |
| 11 | 528-43-8 | CDK4 | magnolol results in decreased expression of CDK4 mRNA | decreases^expression | 23274740 | |
| 12 | 528-43-8 | CDK4 | magnolol results in decreased expression of CDK4 protein | decreases^expression | 23274740 | |
| 13 | 528-43-8 | CYP1A2 | Mus musculus | magnolol results in decreased activity of CYP1A2 protein | decreases^activity | 19140158 |
| 14 | 528-43-8 | GFAP | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of GFAP protein] | decreases^reaction|increases^expression | 26756313 |
| 15 | 528-43-8 | HMOX1 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of HMOX1 protein] | decreases^reaction|increases^expression | 26756313 |
| 16 | 528-43-8 | NOS2 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of NOS2 protein] | decreases^reaction|increases^expression | 26756313 |
| 17 | 528-43-8 | PPARG | Homo sapiens | magnolol binds to and results in increased activity of PPARG protein | affects^binding|increases^activity | 20064974 |
| 18 | 528-43-8 | PPARG | Mus musculus | 2,2-bis(4-glycidyloxyphenyl)propane inhibits the reaction [magnolol binds to and results in increased activity of PPARG protein] | affects^binding|decreases^reaction|increases^activity | 20064974 |
| 19 | 528-43-8 | UGT1A9 | Homo sapiens | magnolol results in decreased activity of UGT1A9 protein | decreases^activity | 26875642 |
| 20 | 528-43-8 | AIF1 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of AIF1 protein] | decreases^reaction|increases^expression | 26756313 |
| 21 | 528-43-8 | BAX | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of BAX protein] | decreases^reaction|increases^expression | 26756313 |
| 22 | 528-43-8 | BCL2 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in decreased expression of BCL2 protein] | decreases^expression|decreases^reaction | 26756313 |
| 23 | 528-43-8 | CASP3 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of CASP3 protein modified form] | decreases^reaction|increases^expression | 26756313 |
| 24 | 528-43-8 | CCND1 | magnolol results in decreased expression of CCND1 mRNA | decreases^expression | 23274740 | |
| 25 | 528-43-8 | CCND1 | magnolol results in decreased expression of CCND1 protein | decreases^expression | 23274740 | |
| 26 | 528-43-8 | CCNE1 | magnolol results in decreased expression of CCNE1 mRNA | decreases^expression | 23274740 | |
| 27 | 528-43-8 | CCNE1 | magnolol results in decreased expression of CCNE1 protein | decreases^expression | 23274740 | |
| 28 | 528-43-8 | CDK2 | magnolol results in decreased expression of CDK2 mRNA | decreases^expression | 23274740 | |
| 29 | 528-43-8 | CDK2 | magnolol results in decreased expression of CDK2 protein | decreases^expression | 23274740 | |
| 30 | 528-43-8 | CDK4 | magnolol results in decreased expression of CDK4 mRNA | decreases^expression | 23274740 | |
| 31 | 528-43-8 | CDK4 | magnolol results in decreased expression of CDK4 protein | decreases^expression | 23274740 | |
| 32 | 528-43-8 | CYP1A2 | Mus musculus | magnolol results in decreased activity of CYP1A2 protein | decreases^activity | 19140158 |
| 33 | 528-43-8 | GFAP | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of GFAP protein] | decreases^reaction|increases^expression | 26756313 |
| 34 | 528-43-8 | HMOX1 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of HMOX1 protein] | decreases^reaction|increases^expression | 26756313 |
| 35 | 528-43-8 | NOS2 | Mus musculus | magnolol inhibits the reaction [trimethyltin results in increased expression of NOS2 protein] | decreases^reaction|increases^expression | 26756313 |
| 36 | 528-43-8 | PPARG | Homo sapiens | magnolol binds to and results in increased activity of PPARG protein | affects^binding|increases^activity | 20064974 |
| 37 | 528-43-8 | PPARG | Mus musculus | 2,2-bis(4-glycidyloxyphenyl)propane inhibits the reaction [magnolol binds to and results in increased activity of PPARG protein] | affects^binding|decreases^reaction|increases^activity | 20064974 |
| 38 | 528-43-8 | UGT1A9 | Homo sapiens | magnolol results in decreased activity of UGT1A9 protein | decreases^activity | 26875642 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 528-43-8 | 2,2-Bichavicol |
Compound Image
2D Structure
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