2-(4-Hydroxyphenyl)ethyl icosanoate

Details

• Internal ID: a7270755-9eb3-46bd-8c62-1bb3611b8560
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl icosanoate
• InChI: InChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)31-25-24-26-20-22-27(29)23-21-26/h20-23,29H,2-19,24-25H2,1H3
• InChI Key: DOLXPTLYXTUEKU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₃
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.36034539 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 8.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 21

Synonyms

• 2-(4'-Hydroxyphenyl)-ethyl arachidate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6429	64.29%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.8282	82.82%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7945	79.45%
P-glycoprotein inhibitior	-	0.5590	55.90%
P-glycoprotein substrate	-	0.7053	70.53%
CYP3A4 substrate	-	0.5083	50.83%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	+	0.5913	59.13%
CYP2D6 inhibition	-	0.8558	85.58%
CYP1A2 inhibition	+	0.6807	68.07%
CYP2C8 inhibition	+	0.8218	82.18%
CYP inhibitory promiscuity	-	0.8427	84.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9405	94.05%
Eye irritation	+	0.5527	55.27%
Skin irritation	-	0.8255	82.55%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4613	46.13%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6143	61.43%
skin sensitisation	-	0.7118	71.18%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8290	82.90%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.7176	71.76%
Acute Oral Toxicity (c)	III	0.7446	74.46%
Estrogen receptor binding	+	0.7547	75.47%
Androgen receptor binding	+	0.5725	57.25%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5710	57.10%
PPAR gamma	+	0.6062	60.62%
Honey bee toxicity	-	0.9659	96.59%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7465	74.65%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.64%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.89%	92.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.44%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.46%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	87.99%	97.79%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.59%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.51%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.95%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.51%	94.01%
CHEMBL3891	P07384	Calpain 1	80.14%	93.04%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.09%	97.29%

Plants that contains it

• Buddleja cordata

Cross-Links

• PubChem: 481674
• LOTUS: LTS0046599
• wikiData: Q104986046