CSIR CIMAP AROMA | Compound Details

Safrole Details

: IUPAC Name

:Chemical Class

:CAS Registry Number

94-59-7

:Description

:Fragrance Type

Sasafras aroma??

Physical and Chemical properties

PUBCHEM ID	5144
Molecular Weight (g/mol)	162.19
Molecular Formula	C10H10O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
IUPAC Name
Canonical SMILES	C=CCc2ccc1OCOc1c2
PUBCHEM IUPAC INCHIKEY	ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-1.577

Absorption and Metabolism information

XLOGP3 AA	NA
CACTVS TPSA	38.69
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	2.605
EXT CYP2D6#Prediction	0

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	Non-Toxic
Rat Oral LD50	0.315881
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes	NA

Ecological Information

Aerobic Biodegradability Prediction	Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

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

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AromaDb: A Database of Plant's Aroma Molecules

AROMA: A Database of Plant's Aroma Molecules