Agaricic ester

Details

• Internal ID: aaa953c6-cce6-42d0-8bdc-9d58b2857ce1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: (3,5-dichloro-4-methoxyphenyl)methyl 3,5-dichloro-4-hydroxybenzoate
• InChI: InChI=1S/C15H10Cl4O4/c1-22-14-11(18)2-7(3-12(14)19)6-23-15(21)8-4-9(16)13(20)10(17)5-8/h2-5,20H,6H2,1H3
• InChI Key: LZEHJKLMTNHEFW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀Cl₄O₄
• Molecular Weight: 396.00 g/mol
• Exact Mass: 395.930369 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7400	74.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9337	93.37%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7956	79.56%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7878	78.78%
P-glycoprotein inhibitior	-	0.7643	76.43%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	+	0.5264	52.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.8580	85.80%
CYP2C9 inhibition	+	0.6219	62.19%
CYP2C19 inhibition	-	0.6919	69.19%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	+	0.5171	51.71%
CYP2C8 inhibition	+	0.7059	70.59%
CYP inhibitory promiscuity	+	0.5593	55.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5948	59.48%
Carcinogenicity (trinary)	Non-required	0.6303	63.03%
Eye corrosion	-	0.9746	97.46%
Eye irritation	+	0.6033	60.33%
Skin irritation	-	0.6334	63.34%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.7274	72.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.6865	68.65%
Micronuclear	+	0.5589	55.89%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.8379	83.79%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.7873	78.73%
Acute Oral Toxicity (c)	III	0.7929	79.29%
Estrogen receptor binding	+	0.9279	92.79%
Androgen receptor binding	+	0.6369	63.69%
Thyroid receptor binding	+	0.7249	72.49%
Glucocorticoid receptor binding	+	0.7634	76.34%
Aromatase binding	+	0.6895	68.95%
PPAR gamma	+	0.6983	69.83%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.71%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.47%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.44%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.09%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.63%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.59%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.72%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.05%	89.34%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.38%	85.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.34%	94.42%
CHEMBL2581	P07339	Cathepsin D	80.14%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101387165
• LOTUS: LTS0161112
• wikiData: Q75062433