[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate

Details

• Internal ID: 54aa8cdb-e57b-45df-8107-1101bd58fb76
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
• InChI: InChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+
• InChI Key: JJERETZMIHCJOC-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8944	89.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9001	90.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8973	89.73%
P-glycoprotein inhibitior	-	0.8540	85.40%
P-glycoprotein substrate	-	0.9691	96.91%
CYP3A4 substrate	-	0.5248	52.48%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.8479	84.79%
CYP2C19 inhibition	-	0.5972	59.72%
CYP2D6 inhibition	-	0.8737	87.37%
CYP1A2 inhibition	+	0.7186	71.86%
CYP2C8 inhibition	-	0.8000	80.00%
CYP inhibitory promiscuity	+	0.5702	57.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6408	64.08%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9441	94.41%
Eye irritation	+	0.6865	68.65%
Skin irritation	-	0.6979	69.79%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3626	36.26%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5984	59.84%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6463	64.63%
Acute Oral Toxicity (c)	III	0.7708	77.08%
Estrogen receptor binding	+	0.6933	69.33%
Androgen receptor binding	+	0.7376	73.76%
Thyroid receptor binding	+	0.5524	55.24%
Glucocorticoid receptor binding	-	0.5187	51.87%
Aromatase binding	+	0.8860	88.60%
PPAR gamma	-	0.6544	65.44%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.75%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.45%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.62%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	89.46%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	88.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.42%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%

Plants that contains it

• Coleonema pulchellum
• Corymbia scabrida

Cross-Links

• PubChem: 10611366
• NPASS: NPC187885
• LOTUS: LTS0262534
• wikiData: Q105129602