Methyl 4-ethoxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate

Details

• Internal ID: 004d498d-1a47-4815-9530-46496194262d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 4-ethoxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
• InChI: InChI=1S/C21H20O7/c1-3-27-18-17(14-6-10-16(23)11-7-14)21(20(25)26-2,28-19(18)24)12-13-4-8-15(22)9-5-13/h4-11,22-23H,3,12H2,1-2H3
• InChI Key: ZKPLXHLJGTUBJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.6005	60.05%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8579	85.79%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.8553	85.53%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8755	87.55%
P-glycoprotein inhibitior	+	0.6389	63.89%
P-glycoprotein substrate	-	0.7767	77.67%
CYP3A4 substrate	+	0.6377	63.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.7001	70.01%
CYP2C9 inhibition	+	0.7000	70.00%
CYP2C19 inhibition	+	0.5379	53.79%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.6509	65.09%
CYP2C8 inhibition	+	0.8637	86.37%
CYP inhibitory promiscuity	+	0.7965	79.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.4432	44.32%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7515	75.15%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6446	64.46%
Micronuclear	+	0.7133	71.33%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7216	72.16%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4686	46.86%
Acute Oral Toxicity (c)	III	0.6400	64.00%
Estrogen receptor binding	+	0.8954	89.54%
Androgen receptor binding	+	0.8436	84.36%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7482	74.82%
Aromatase binding	+	0.5216	52.16%
PPAR gamma	+	0.8095	80.95%
Honey bee toxicity	-	0.8233	82.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.22%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.68%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.97%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.88%	95.50%
CHEMBL1944	P08473	Neprilysin	88.07%	92.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.30%	95.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.30%	90.93%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.23%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063886
• LOTUS: LTS0205102
• wikiData: Q104202496