AromaDb: A Database of Plant's Aroma Molecules

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 ID638072
Molecular Weight (mg/mol)410.718
Molecular FormulaC30H50
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count15
IUPAC Name(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Canonical SMILESC/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 INCHIKEYYYGNTYWPHWGJRM-AAJYLUCBSA-N
Solubility Level0
Vapour Pressure-6.479

Absorption and Metabolism information

XLOGP3 AA11.6
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP9811.331
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5012.377 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed 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 DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-02-4 Squalene

Compound Image


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