CSIR CIMAP AROMA | Compound Details

Vanillin Details

: IUPAC Name

4-hydroxy-3-methoxybenzaldehyde

:Chemical Class

Aldehyde

:CAS Registry Number

121-33-5

:Description

:Fragrance Type

vanilla

Physical and Chemical properties

PUBCHEM ID	1183
Molecular Weight (mg/mol)	152.147
Molecular Formula	C8H8O3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
IUPAC Name	4-hydroxy-3-methoxybenzaldehyde
Canonical SMILES	COc1cc(C=O)ccc1O
PUBCHEM IUPAC INCHIKEY	MWOOGOJBHIARFG-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-2.572

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	46.5
BBB Level	2
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	1.33
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Non-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	3.27601 g/kg_body_weight
Ocular Irritancy	Severe
Hepatotoxic#Prediction	0
Effected Human Genes	HPRT1,AOX1,CHEK2,HGF,MMP9,EHHADH,MAPK1,GCLM,PIK3R1,SMG1,AGK

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	121-33-5	AKR1C2	Homo sapiens	vanillin results in increased expression of AKR1C2 mRNA	increases^expression	20491607
2	121-33-5	CA1	Homo sapiens	vanillin results in decreased activity of CA1 protein	decreases^activity	19231207
3	121-33-5	CA2	Homo sapiens	vanillin results in decreased activity of CA2 protein	decreases^activity	19231207
4	121-33-5	CAT	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased activity of CAT protein]	decreases^reaction\|increases^activity	26296324
5	121-33-5	CLK2	Homo sapiens	vanillin results in increased expression of CLK2 mRNA	increases^expression	17178418
6	121-33-5	CTGF	Homo sapiens	vanillin results in decreased expression of CTGF mRNA	decreases^expression	17178418
7	121-33-5	CXCL8	Homo sapiens	vanillin results in increased expression of CXCL8 mRNA	increases^expression	20491607\|21920952
8	121-33-5	CYP1A1	Homo sapiens	vanillin results in increased expression of CYP1A1 mRNA	increases^expression	20491607
9	121-33-5	DDIT4	Homo sapiens	vanillin results in increased expression of DDIT4 mRNA	increases^expression	17178418
10	121-33-5	DNMT3B	Homo sapiens	vanillin results in decreased expression of DNMT3B mRNA	decreases^expression	17178418
11	121-33-5	DUSP6	Homo sapiens	vanillin results in decreased expression of DUSP6 mRNA	decreases^expression	17178418
12	121-33-5	FGFR2	Homo sapiens	vanillin results in decreased expression of FGFR2 mRNA	decreases^expression	17178418
13	121-33-5	FZD2	Homo sapiens	vanillin results in decreased expression of FZD2 mRNA	decreases^expression	17178418
14	121-33-5	GCLC	Homo sapiens	vanillin results in increased expression of GCLC mRNA	increases^expression	17178418
15	121-33-5	GCLM	Homo sapiens	vanillin results in increased expression of GCLM mRNA	increases^expression	17178418
16	121-33-5	HMOX1	Homo sapiens	vanillin results in increased expression of HMOX1 mRNA	increases^expression	17178418
17	121-33-5	HPRT1	Homo sapiens	vanillin results in decreased mutagenesis of HPRT1 gene	decreases^mutagenesis	17178418
18	121-33-5	HSPA1B	Homo sapiens	vanillin results in increased expression of HSPA1B mRNA	increases^expression	17178418
19	121-33-5	IL1B	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of IL1B mRNA]	decreases^reaction\|increases^expression	26296324
20	121-33-5	IL6	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of IL6 mRNA]	decreases^reaction\|increases^expression	26296324
21	121-33-5	INSIG1	Homo sapiens	vanillin results in decreased expression of INSIG1 mRNA	decreases^expression	17178418
22	121-33-5	JUND	Homo sapiens	vanillin results in decreased expression of JUND mRNA	decreases^expression	17178418
23	121-33-5	MAP2K2	Homo sapiens	vanillin results in decreased expression of MAP2K2 mRNA	decreases^expression	17178418
24	121-33-5	MARK4	Homo sapiens	vanillin results in decreased expression of MARK4 mRNA	decreases^expression	17178418
25	121-33-5	MT1	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of MT1 mRNA]	decreases^reaction\|increases^expression	27074584
26	121-33-5	MT2	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of MT2 mRNA]	decreases^reaction\|increases^expression	27074584
27	121-33-5	MT2A	Homo sapiens	vanillin results in increased expression of MT2A mRNA	increases^expression	20491607
28	121-33-5	PPP1R10	Homo sapiens	vanillin results in decreased expression of PPP1R10 mRNA	decreases^expression	17178418
29	121-33-5	PTGS2	Mus musculus	vanillin inhibits the reaction [Lipopolysaccharides results in increased expression of PTGS2 mRNA]	decreases^reaction\|increases^expression	17465205
30	121-33-5	PTGS2	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of PTGS2 mRNA]	decreases^reaction\|increases^expression	26296324
31	121-33-5	SLC35D2	Homo sapiens	vanillin results in decreased expression of SLC35D2 mRNA	decreases^expression	17178418
32	121-33-5	SLC7A11	Homo sapiens	vanillin results in increased expression of SLC7A11 mRNA	increases^expression	17178418
33	121-33-5	TGFB1I1	Homo sapiens	vanillin results in decreased expression of TGFB1I1 mRNA	decreases^expression	17178418
34	121-33-5	TNF	Mus musculus	vanillin inhibits the reaction [potassium bromate results in increased expression of TNF mRNA]	decreases^reaction\|increases^expression	26296324
35	121-33-5	TP53	Homo sapiens	vanillin results in decreased expression of TP53 mRNA	decreases^expression	17178418
36	121-33-5	TRIM16	Homo sapiens	vanillin results in increased expression of TRIM16 mRNA	increases^expression	17178418
37	121-33-5	TRPV3	Mus musculus	vanillin results in increased activity of TRPV3 protein	increases^activity	16617338
38	121-33-5	UGP2	Homo sapiens	vanillin results in increased expression of UGP2 mRNA	increases^expression	17178418