Phenylbutenote

Details

• Internal ID: ca868562-942b-4755-b056-c72ff81955c9
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (E)-4-phenylbut-3-enoate
• InChI: InChI=1S/C18H18O3/c19-17-11-9-16(10-12-17)13-14-21-18(20)8-4-7-15-5-2-1-3-6-15/h1-7,9-12,19H,8,13-14H2/b7-4+
• InChI Key: GYCGVYZKRCRRTN-QPJJXVBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 2-(4-hydroxyphenyl)ethyl (E)-4-phenylbut-3-enoate
• RefChem:173049
• 2-(4-Hydroxyphenyl)ethyl (3E)-4-phenylbut-3-enoic acid
• CHEBI:205908

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7044	70.44%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7871	78.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8230	82.30%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5558	55.58%
P-glycoprotein inhibitior	-	0.8092	80.92%
P-glycoprotein substrate	-	0.9320	93.20%
CYP3A4 substrate	-	0.5308	53.08%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	-	0.7125	71.25%
CYP2C19 inhibition	+	0.7954	79.54%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.5401	54.01%
CYP2C8 inhibition	+	0.8718	87.18%
CYP inhibitory promiscuity	-	0.5639	56.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8069	80.69%
Carcinogenicity (trinary)	Non-required	0.6506	65.06%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.8761	87.61%
Skin irritation	-	0.9102	91.02%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4494	44.94%
Micronuclear	-	0.8256	82.56%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7733	77.33%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7134	71.34%
Acute Oral Toxicity (c)	III	0.5535	55.35%
Estrogen receptor binding	+	0.8596	85.96%
Androgen receptor binding	+	0.8860	88.60%
Thyroid receptor binding	-	0.6946	69.46%
Glucocorticoid receptor binding	-	0.5279	52.79%
Aromatase binding	+	0.7944	79.44%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.8173	81.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9899	98.99%

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	99.51%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.84%	91.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.95%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.85%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.97%	96.00%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.61%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.00%	96.95%
CHEMBL3194	P02766	Transthyretin	82.80%	90.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.36%	94.08%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.84%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682597
• LOTUS: LTS0018106
• wikiData: Q105023574