O-Geranylvanillin

Details

• Internal ID: f9d09fcb-ef83-4070-b3ae-edcbbe68c722
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
• SMILES (Canonical): CC(=CCCC(=CCOC1=C(C=C(C=C1)C=O)OC)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/COC1=C(C=C(C=C1)C=O)OC)/C)C
• InChI: InChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
• InChI Key: SRLAFDUAEAXGBA-XNTDXEJSSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.70

Synonyms

• 151455-08-2
• 64961-07-5
• 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
• Benzaldehyde, 4-[(3,7-dimethyl-2,6-octadienyl)oxy]-3-methoxy-
• Geranyloxyvanillin
• 4-{[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}-3-METHOXYBENZALDEHYDE
• O-geranyl vanillin
• CHEMBL447451
• DTXSID501316253
• Benzaldehyde, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-3-methoxy-, (E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.04%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.34%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.87%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.62%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.71%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.33%	98.75%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.78%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	80.60%	90.20%

Plants that contains it

• Crithmum maritimum

Cross-Links

• PubChem: 6444289
• LOTUS: LTS0213098
• wikiData: Q105259258