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 ID 1183
Molecular Weight (g/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 SymbolOrganismInteractionInteraction Actions PubMed Id
1121-33-5AKR1C2Homo sapiensvanillin results in increased expression of AKR1C2 mRNA increases^expression 20491607
2121-33-5CA1Homo sapiensvanillin results in decreased activity of CA1 protein decreases^activity 19231207
3121-33-5CA2Homo sapiensvanillin results in decreased activity of CA2 protein decreases^activity 19231207
4121-33-5CATMus musculusvanillin inhibits the reaction [potassium bromate results in increased activity of CAT protein] decreases^reaction|increases^activity 26296324
5121-33-5CLK2Homo sapiensvanillin results in increased expression of CLK2 mRNA increases^expression 17178418
6121-33-5CTGFHomo sapiensvanillin results in decreased expression of CTGF mRNA decreases^expression 17178418
7121-33-5CXCL8Homo sapiensvanillin results in increased expression of CXCL8 mRNA increases^expression 20491607|21920952
8121-33-5CYP1A1Homo sapiensvanillin results in increased expression of CYP1A1 mRNA increases^expression 20491607
9121-33-5DDIT4Homo sapiensvanillin results in increased expression of DDIT4 mRNA increases^expression 17178418
10121-33-5DNMT3BHomo sapiensvanillin results in decreased expression of DNMT3B mRNA decreases^expression 17178418
11121-33-5DUSP6Homo sapiensvanillin results in decreased expression of DUSP6 mRNA decreases^expression 17178418
12121-33-5FGFR2Homo sapiensvanillin results in decreased expression of FGFR2 mRNA decreases^expression 17178418
13121-33-5FZD2Homo sapiensvanillin results in decreased expression of FZD2 mRNA decreases^expression 17178418
14121-33-5GCLCHomo sapiensvanillin results in increased expression of GCLC mRNA increases^expression 17178418
15121-33-5GCLMHomo sapiensvanillin results in increased expression of GCLM mRNA increases^expression 17178418
16121-33-5HMOX1Homo sapiensvanillin results in increased expression of HMOX1 mRNA increases^expression 17178418
17121-33-5HPRT1Homo sapiensvanillin results in decreased mutagenesis of HPRT1 gene decreases^mutagenesis 17178418
18121-33-5HSPA1BHomo sapiensvanillin results in increased expression of HSPA1B mRNA increases^expression 17178418
19121-33-5IL1BMus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of IL1B mRNA] decreases^reaction|increases^expression 26296324
20121-33-5IL6Mus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of IL6 mRNA] decreases^reaction|increases^expression 26296324
21121-33-5INSIG1Homo sapiensvanillin results in decreased expression of INSIG1 mRNA decreases^expression 17178418
22121-33-5JUNDHomo sapiensvanillin results in decreased expression of JUND mRNA decreases^expression 17178418
23121-33-5MAP2K2Homo sapiensvanillin results in decreased expression of MAP2K2 mRNA decreases^expression 17178418
24121-33-5MARK4Homo sapiensvanillin results in decreased expression of MARK4 mRNA decreases^expression 17178418
25121-33-5MT1Mus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of MT1 mRNA] decreases^reaction|increases^expression 27074584
26121-33-5MT2Mus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of MT2 mRNA] decreases^reaction|increases^expression 27074584
27121-33-5MT2AHomo sapiensvanillin results in increased expression of MT2A mRNA increases^expression 20491607
28121-33-5PPP1R10Homo sapiensvanillin results in decreased expression of PPP1R10 mRNA decreases^expression 17178418
29121-33-5PTGS2Mus musculusvanillin inhibits the reaction [Lipopolysaccharides results in increased expression of PTGS2 mRNA] decreases^reaction|increases^expression 17465205
30121-33-5PTGS2Mus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of PTGS2 mRNA] decreases^reaction|increases^expression 26296324
31121-33-5SLC35D2Homo sapiensvanillin results in decreased expression of SLC35D2 mRNA decreases^expression 17178418
32121-33-5SLC7A11Homo sapiensvanillin results in increased expression of SLC7A11 mRNA increases^expression 17178418
33121-33-5TGFB1I1Homo sapiensvanillin results in decreased expression of TGFB1I1 mRNA decreases^expression 17178418
34121-33-5TNFMus musculusvanillin inhibits the reaction [potassium bromate results in increased expression of TNF mRNA] decreases^reaction|increases^expression 26296324
35121-33-5TP53Homo sapiensvanillin results in decreased expression of TP53 mRNA decreases^expression 17178418
36121-33-5TRIM16Homo sapiensvanillin results in increased expression of TRIM16 mRNA increases^expression 17178418
37121-33-5TRPV3Mus musculusvanillin results in increased activity of TRPV3 protein increases^activity 16617338
38121-33-5UGP2Homo sapiensvanillin 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
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Compound Image

2D Structure

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