Phyto4Health

Vanillin

Representations & DB's id
ChEBI: CHEBI:18346
ChEMBL: CHEMBL13883
PubChem: 1183
IUPAC: 4-hydroxy-3-methoxybenzaldehyde
Standard InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Standard InChI Key: MWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES: COc1cc(C=O)ccc1O

Molecular propeties
AlogP: 1.21
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 1
Rotatable bonds: 2
Number of rings: 1
Molecular Weight: 152.05
Topological polar surface area: 46.5
Number of aromatic rings: 1
Fsp3: 0.125
Number of carbons: 8

Plant sources

Part of plant Plant name Ref.
RadixPanax ginseng
PlantCannabis sativa
RootUrtica dioica
RootUrtica dioica
CobZea mays
SeedZea mays
ShootZea mays
NigraSesamum indicum
PlantRubus idaeus
PlantMalva rotundifolia
PlantTaraxacum officinale
PlantPinus sylvestris

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC5015600 nMSuccinate semialdehyde dehydrogenaseP51649
IC5017100 nMGamma-amino-N-butyrate transaminaseP80404
Others0 %Serotonin 7 (5-HT7) receptorP34969
Others-14.03 %Anandamide amidohydrolaseO00519
Potency5011.9 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency25118.9 nMAldehyde dehydrogenase 1A1P00352
Potency14125.4 nMAldehyde dehydrogenase 1A1P00352
Potency39810.7 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Others88 pm/min/mgUDP-glucuronosyltransferase 1-10Q9HAW8
Others2400 pm/min/mgUDP-glucuronosyltransferase 1-6P19224
Others95 pm/min/mgUDP-glucuronosyltransferase 1-7Q9HAW7
Others900 pm/min/mgUDP-glucuronosyltransferase 1-9O60656
Others735 pm/min/mgUDP-glucuronosyltransferase 2A1Q9Y4X1
Potency74978 nMNuclear factor erythroid 2-related factor 2Q16236
Potency17782.8 nMGlutaminase kidney isoform, mitochondrialO94925