AromaDb: A Database of Plant's Aroma Molecules

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 ID1183
Molecular Weight (mg/mol)152.147
Molecular FormulaC8H8O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC Name4-hydroxy-3-methoxybenzaldehyde
Canonical SMILESCOc1cc(C=O)ccc1O
PUBCHEM IUPAC INCHIKEYMWOOGOJBHIARFG-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.572

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA46.5
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.33
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.27601 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesHPRT1,AOX1,CHEK2,HGF,MMP9,EHHADH,MAPK1,GCLM,PIK3R1,SMG1,AGK

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
1 121-33-5 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 121-33-5 Vanillin

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint Mukta Mentha X gracilis Mukta essential oil
2 Scotch spearmint Pratik Mentha x gracilis Pratik essential oil

Compound Image


2D Structure

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