Etrogol

Details

• Internal ID: 98896e7a-ef87-4a41-80ea-be06b0e453ba
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-[4-(3-methylbut-2-enoxy)phenyl]ethanol
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)CCO)C
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)CCO)C
• InChI: InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3
• InChI Key: IBVFUNAQXWFZQB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.00

Synonyms

• CHEBI:70079
• CHEMBL451598
• SCHEMBL18265493
• 2-[4-(Prenyloxy)phenyl]ethanol
• DTXSID601258614
• 119417-97-9
• 4-[(3-Methyl-2-buten-1-yl)oxy]benzeneethanol
• Q27138418
• 2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol

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
CHEMBL2039	P27338	Monoamine oxidase B	95.09%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.31%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.75%	86.92%
CHEMBL4208	P20618	Proteasome component C5	88.55%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.05%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.65%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.81%	94.62%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.30%	94.00%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 10398072
• LOTUS: LTS0259212
• wikiData: Q27138418