Squalene Details
:
IUPAC Name
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
:Chemical Class
:CAS Registry Number
111-02-4
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 638072 |
| Molecular Weight (g/mol) | 410.718 |
| Molecular Formula | C30H50 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 15 |
| IUPAC Name | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene |
| Canonical SMILES | C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | YYGNTYWPHWGJRM-AAJYLUCBSA-N |
| Solubility Level | 0 |
| Vapour Pressure | -6.479 |
Absorption and Metabolism information
| XLOGP3 AA | 11.6 |
| CACTVS TPSA | 0 |
| BBB Level | 4 |
| Absorption Level | 3 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 11.331 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 12.377 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 111-02-4 | CCR7 | Homo sapiens | MF59 oil emulsion promotes the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of CCR7 protein] | affects^cotreatment|increases^expression|increases^reaction | 18390722 |
| 2 | 111-02-4 | CCR7 | Homo sapiens | MF59 oil emulsion results in increased expression of CCR7 protein | increases^expression | 18390722 |
| 3 | 111-02-4 | CD14 | Homo sapiens | MF59 oil emulsion promotes the reaction [[CSF2 protein co-treated with IL4 protein] results in decreased expression of CD14 protein] | affects^cotreatment|decreases^expression|increases^reaction | 18390722 |
| 4 | 111-02-4 | CD14 | Homo sapiens | MF59 oil emulsion promotes the reaction [CSF2 protein results in decreased expression of CD14 protein] | decreases^expression|increases^reaction | 18390722 |
| 5 | 111-02-4 | CD14 | Homo sapiens | MF59 oil emulsion results in decreased expression of CD14 protein | decreases^expression | 18390722 |
| 6 | 111-02-4 | CD1A | Homo sapiens | MF59 oil emulsion inhibits the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of CD1A protein] | affects^cotreatment|decreases^reaction|increases^expression | 18390722 |
| 7 | 111-02-4 | CD80 | Homo sapiens | MF59 oil emulsion inhibits the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of CD80 protein] | affects^cotreatment|decreases^reaction|increases^expression | 18390722 |
| 8 | 111-02-4 | CD83 | Homo sapiens | MF59 oil emulsion promotes the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of CD83 protein] | affects^cotreatment|increases^expression|increases^reaction | 18390722 |
| 9 | 111-02-4 | CD83 | Homo sapiens | MF59 oil emulsion results in increased expression of CD83 protein | increases^expression | 18390722 |
| 10 | 111-02-4 | CD86 | Homo sapiens | MF59 oil emulsion promotes the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of CD86 protein] | affects^cotreatment|increases^expression|increases^reaction | 18390722 |
| 11 | 111-02-4 | CD86 | Homo sapiens | MF59 oil emulsion promotes the reaction [CSF2 protein results in increased expression of CD86 protein] | increases^expression|increases^reaction | 18390722 |
| 12 | 111-02-4 | CD86 | Homo sapiens | MF59 oil emulsion results in increased expression of CD86 protein | increases^expression | 18390722 |
| 13 | 111-02-4 | CSF2 | Homo sapiens | MF59 oil emulsion promotes the reaction [[CSF2 protein co-treated with IL4 protein] results in increased expression of TFRC protein] | affects^cotreatment|increases^expression|increases^reaction | 18390722 |
| 14 | 111-02-4 | PON1 | Homo sapiens | Squalene inhibits the reaction [Simvastatin results in increased expression of PON1 mRNA] | decreases^reaction|increases^expression | 14500290 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-02-4 | Squalene |
Compound Image
2D Structure
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