Ethyl Asterrate

Details

• Internal ID: f415cb57-80c1-4c2c-a55d-61500bc7ca6e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: ethyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
• InChI: InChI=1S/C19H20O8/c1-5-26-19(23)16-13(21)6-10(2)7-14(16)27-17-12(18(22)25-4)8-11(20)9-15(17)24-3/h6-9,20-21H,5H2,1-4H3
• InChI Key: JIPGWTAQJPIOCX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL499049
• 143936-43-0
• L007437
• ethyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	+	0.8139	81.39%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9082	90.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	-	0.2690	26.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9105	91.05%
P-glycoprotein inhibitior	-	0.4308	43.08%
P-glycoprotein substrate	-	0.7805	78.05%
CYP3A4 substrate	+	0.5598	55.98%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	+	0.6601	66.01%
CYP2C19 inhibition	-	0.5843	58.43%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.5074	50.74%
CYP2C8 inhibition	+	0.8063	80.63%
CYP inhibitory promiscuity	-	0.6885	68.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7617	76.17%
Carcinogenicity (trinary)	Non-required	0.7075	70.75%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.6573	65.73%
Skin irritation	-	0.8807	88.07%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6780	67.80%
Micronuclear	+	0.5507	55.07%
Hepatotoxicity	-	0.5009	50.09%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.7465	74.65%
Acute Oral Toxicity (c)	III	0.7168	71.68%
Estrogen receptor binding	+	0.9097	90.97%
Androgen receptor binding	+	0.5392	53.92%
Thyroid receptor binding	+	0.5365	53.65%
Glucocorticoid receptor binding	+	0.7917	79.17%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.6978	69.78%
Honey bee toxicity	-	0.9187	91.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	96.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.84%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.70%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.43%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.31%	96.95%
CHEMBL2535	P11166	Glucose transporter	87.82%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.90%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.98%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.95%	90.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.33%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.32%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.98%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	80.55%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44210512
• LOTUS: LTS0217879
• wikiData: Q77569767