Etrogol Acetate

Details

• Internal ID: cb2555d4-529b-4ab1-a612-02392d885dc6
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-[4-(3-methylbut-2-enoxy)phenyl]ethyl acetate
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)CCOC(=O)C)C
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)CCOC(=O)C)C
• InChI: InChI=1S/C15H20O3/c1-12(2)8-10-18-15-6-4-14(5-7-15)9-11-17-13(3)16/h4-8H,9-11H2,1-3H3
• InChI Key: FBZRYCBQRHKYRY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL453556

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8541	85.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8990	89.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7947	79.47%
P-glycoprotein inhibitior	-	0.8416	84.16%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	-	0.5106	51.06%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.8185	81.85%
CYP2C19 inhibition	-	0.5502	55.02%
CYP2D6 inhibition	-	0.8418	84.18%
CYP1A2 inhibition	+	0.6453	64.53%
CYP2C8 inhibition	-	0.6826	68.26%
CYP inhibitory promiscuity	-	0.5384	53.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7479	74.79%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9641	96.41%
Eye irritation	+	0.8770	87.70%
Skin irritation	-	0.8184	81.84%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6825	68.25%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.6146	61.46%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6065	60.65%
Acute Oral Toxicity (c)	III	0.7491	74.91%
Estrogen receptor binding	+	0.6230	62.30%
Androgen receptor binding	+	0.7902	79.02%
Thyroid receptor binding	-	0.6721	67.21%
Glucocorticoid receptor binding	-	0.4879	48.79%
Aromatase binding	+	0.6639	66.39%
PPAR gamma	-	0.6102	61.02%
Honey bee toxicity	-	0.8602	86.02%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9667	96.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.87%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.31%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.17%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	89.01%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.86%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.88%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.74%	89.34%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.62%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.59%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.06%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11807011
• LOTUS: LTS0165992
• wikiData: Q75066639