Geranyl benzoate

Details

• Internal ID: f60bb445-46bb-4068-bf47-a313bddc8dc7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C1=CC=CC=C1)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C
• InChI: InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
• InChI Key: YDVXYTIIPGKIJP-NTCAYCPXSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.10

Synonyms

• 94-48-4
• Geraniol benzoate
• Benzoic acid, geraniol ester
• FEMA No. 2511
• Benzoic acid geranyl ester
• 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-
• 3,7-dimethylocta-2,6-dien-1-yl benzoate
• trans-3,7-Dimethyl-2,6-octadien-1-yl benzoate
• Benzoicacid,geraniolester;
• [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
• B4M42WH83V
• 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, BENZOATE, (E)-
• 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-
• EINECS 202-337-0
• BRN 3119464
• UNII-B4M42WH83V
• AI3-35981
• (2E)-3,7-Dimethyl-2,6-octadienyl benzoate
• (2E)-geranyl benzoate
• benzoic acid geraniol ester
• Benzoic acid, geranyl ester
• 3-09-00-00412 (Beilstein Handbook Reference)
• SCHEMBL584936
• SCHEMBL584937
• GERANYL BENZOATE [FCC]
• GERANYL BENZOATE [FHFI]
• DTXSID4052637
• CHEBI:156234
• YDVXYTIIPGKIJP-NTCAYCPXSA-N
• MFCD00036513
• 3,7-dimethylocta-2,6-dien-1-ylbenzoate
• (E)-3,7-dimethylocta-2,6-dienyl benzoate
• D93581
• (E)-3,7-Dimethylocta-2,6-dien-1-yl benzoate
• (2E)-3,7-dimethylocta-2,6-dien-1-yl benzoate
• 3,7-DIMETHYL-2,6-OCTADIEN-1-YL BENZOATE
• A844970
• 2,6-Octadien-1-ol, 3,7-dimethyl, benzoate, (E)-
• 2,6-Octadien-1-ol,3,7-dimethyl-,1-benzoate,(2E)-
• Q27274360
• (E)-3,7-DIMETHYL-2,6-OCTADIENE-1-YL BENZOATE

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
CHEMBL221	P23219	Cyclooxygenase-1	94.36%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.24%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.58%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.91%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.73%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.08%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.41%	91.11%

Plants that contains it

• Daphne odora

Cross-Links

• PubChem: 5353011
• LOTUS: LTS0182716
• wikiData: Q27274360