AromaDb: A Database of Plant's Aroma Molecules

Safrole Details

: IUPAC Name
5-prop-2-enyl-1,3-benzodioxole
:Chemical Class
:CAS Registry Number
94-59-7
:Description

:Fragrance Type
Sasafras aroma

Physical and Chemical properties

PUBCHEM ID5144
Molecular Weight (mg/mol)162.185
Molecular FormulaC10H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name5-prop-2-enyl-1,3-benzodioxole
Canonical SMILESC=CCc2ccc1OCOc1c2
PUBCHEM IUPAC INCHIKEYZMQAAUBTXCXRIC-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.577

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA18.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.605
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.315881 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesFAS, FGF2, FGF1, ITGB4, EPHX2, GSTT1, GSTM1, MPO, MAPK1, CYP2E1, EPHX1, NEFL, CASP9, CASP8, CASP3, TIMP1, PTGS2

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 94-59-7 ABCB1 Homo sapiens isosafrole results in increased expression of ABCB1 protein increases^expression 8632764
2 94-59-7 ABCB1 Homo sapiens isosafrole results in increased expression of ABCB1 protein increases^expression 8632764
3 94-59-7 AHR Mus musculus isosafrole results in increased expression of AHR protein increases^expression 8722114
4 94-59-7 AHR Mus musculus isosafrole results in increased expression of AHR protein increases^expression 8722114
5 94-59-7 CYP1A Larus argentatus isosafrole results in increased expression of CYP1A protein increases^expression 11544144
6 94-59-7 CYP1A Larus argentatus isosafrole results in increased expression of CYP1A protein increases^expression 11544144
7 94-59-7 CYP1A1 Oncorhynchus mykiss isosafrole affects the expression of CYP1A1 mRNA affects^expression 10860869
8 94-59-7 CYP1A1 Oncorhynchus mykiss isosafrole affects the expression of CYP1A1 mRNA affects^expression 10860869
9 94-59-7 CYP1A1 Rattus norvegicus isosafrole results in increased expression of CYP1A1 mRNA increases^expression 11285323
10 94-59-7 CYP1A1 Rattus norvegicus isosafrole results in increased expression of CYP1A1 mRNA increases^expression 11285323
11 94-59-7 CYP1A1 Rattus norvegicus isosafrole results in increased expression of CYP1A1 protein increases^expression 11285323
12 94-59-7 CYP1A1 Rattus norvegicus isosafrole results in increased expression of CYP1A1 protein increases^expression 11285323
13 94-59-7 CYP1A2 Mus musculus isosafrole results in increased expression of CYP1A2 mRNA increases^expression 8722114
14 94-59-7 CYP1A2 Mus musculus isosafrole results in increased expression of CYP1A2 mRNA increases^expression 8722114
15 94-59-7 CYP1A2 Rattus norvegicus isosafrole results in decreased activity of CYP1A2 protein decreases^activity 12062927
16 94-59-7 CYP1A2 Rattus norvegicus isosafrole results in decreased activity of CYP1A2 protein decreases^activity 12062927
17 94-59-7 CYP1A2 isosafrole results in increased expression of CYP1A2 increases^expression 3377821
18 94-59-7 CYP1A2 isosafrole results in increased expression of CYP1A2 increases^expression 3377821
19 94-59-7 CYP1A3 Oncorhynchus mykiss isosafrole results in increased expression of CYP1A3 mRNA increases^expression 10860869
20 94-59-7 CYP1A3 Oncorhynchus mykiss isosafrole results in increased expression of CYP1A3 mRNA increases^expression 10860869
21 94-59-7 CYP3A4 Homo sapiens isosafrole results in increased expression of CYP3A4 protein increases^expression 8632764
22 94-59-7 CYP3A4 Homo sapiens isosafrole results in increased expression of CYP3A4 protein increases^expression 8632764
23 94-59-7 GSTA2 Rattus norvegicus isosafrole results in increased expression of GSTA2 mRNA increases^expression 1394205
24 94-59-7 GSTA2 Rattus norvegicus isosafrole results in increased expression of GSTA2 mRNA increases^expression 1394205
25 94-59-7 APAF1 Homo sapiens Safrole results in increased expression of APAF1 protein increases^expression 21591240
26 94-59-7 APAF1 Homo sapiens Safrole results in increased expression of APAF1 protein increases^expression 21591240
27 94-59-7 BAX Homo sapiens Safrole results in increased expression of BAX protein increases^expression 21591240
28 94-59-7 BAX Homo sapiens Safrole results in increased expression of BAX protein increases^expression 21591240
29 94-59-7 BCL2 Homo sapiens Safrole results in decreased expression of BCL2 protein decreases^expression 21591240
30 94-59-7 BCL2 Homo sapiens Safrole results in decreased expression of BCL2 protein decreases^expression 21591240
31 94-59-7 BID Homo sapiens Safrole results in increased expression of BID protein increases^expression 21591240
32 94-59-7 BID Homo sapiens Safrole results in increased expression of BID protein increases^expression 21591240
33 94-59-7 CASP3 Homo sapiens Safrole results in increased activity of CASP3 protein increases^activity 21591240
34 94-59-7 CASP3 Homo sapiens Safrole results in increased activity of CASP3 protein increases^activity 21591240
35 94-59-7 CASP3 Homo sapiens Safrole results in increased expression of CASP3 mRNA increases^expression 21591240
36 94-59-7 CASP3 Homo sapiens Safrole results in increased expression of CASP3 mRNA increases^expression 21591240
37 94-59-7 CASP8 Homo sapiens Safrole results in increased expression of CASP8 mRNA increases^expression 21591240
38 94-59-7 CASP8 Homo sapiens Safrole results in increased expression of CASP8 mRNA increases^expression 21591240
39 94-59-7 CASP9 Homo sapiens Safrole results in increased activity of CASP9 protein increases^activity 21591240
40 94-59-7 CASP9 Homo sapiens Safrole results in increased activity of CASP9 protein increases^activity 21591240
41 94-59-7 CASP9 Homo sapiens Safrole results in increased expression of CASP9 mRNA increases^expression 21591240
42 94-59-7 CASP9 Homo sapiens Safrole results in increased expression of CASP9 mRNA increases^expression 21591240
43 94-59-7 CYP1A2 Homo sapiens Safrole results in decreased activity of CYP1A2 protein decreases^activity 15778010
44 94-59-7 CYP1A2 Homo sapiens Safrole results in decreased activity of CYP1A2 protein decreases^activity 15778010
45 94-59-7 CYP1A2 Mus musculus Safrole results in increased expression of CYP1A2 mRNA increases^expression 8722114
46 94-59-7 CYP1A2 Mus musculus Safrole results in increased expression of CYP1A2 mRNA increases^expression 8722114
47 94-59-7 CYP2A6 Homo sapiens Safrole results in decreased activity of CYP2A6 protein decreases^activity 15778010
48 94-59-7 CYP2A6 Homo sapiens Safrole results in decreased activity of CYP2A6 protein decreases^activity 15778010
49 94-59-7 CYP2D6 Homo sapiens Safrole results in decreased activity of CYP2D6 protein decreases^activity 15778010
50 94-59-7 CYP2D6 Homo sapiens Safrole results in decreased activity of CYP2D6 protein decreases^activity 15778010
51 94-59-7 CYP2E1 Homo sapiens Safrole results in decreased activity of CYP2E1 protein decreases^activity 15778010
52 94-59-7 CYP2E1 Homo sapiens Safrole results in decreased activity of CYP2E1 protein decreases^activity 15778010
53 94-59-7 CYP3A4 Homo sapiens Safrole results in decreased activity of CYP3A4 protein decreases^activity 15778010
54 94-59-7 CYP3A4 Homo sapiens Safrole results in decreased activity of CYP3A4 protein decreases^activity 15778010
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 94-59-7 Safrole

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Fennel, Saunf CIM-sujal Foeniculum vulgare CIM-Sujal essential oil
2 Kuth Saussurea lappa essential oil
3 Mexican pepperleaf Piper auritum essential oil
4 Mexican pepperleaf Piper auritum essential oil
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