Pestalotether B

Details

• Internal ID: 844e91c9-d8be-4f0b-b504-c6d73cf6995e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: methyl 4-chloro-3-hydroxy-2-(3-hydroxy-5-methylphenoxy)-5-methoxybenzoate
• InChI: InChI=1S/C16H15ClO6/c1-8-4-9(18)6-10(5-8)23-15-11(16(20)22-3)7-12(21-2)13(17)14(15)19/h4-7,18-19H,1-3H3
• InChI Key: FNPOHLRKVIRQFJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅ClO₆
• Molecular Weight: 338.74 g/mol
• Exact Mass: 338.0557159 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• methyl 4-chloro-3-hydroxy-2-(3-hydroxy-5-methyl-phenoxy)-5-methoxy-benzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.8185	81.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8686	86.86%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8372	83.72%
OATP1B3 inhibitior	-	0.2443	24.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8684	86.84%
P-glycoprotein inhibitior	-	0.6466	64.66%
P-glycoprotein substrate	-	0.9317	93.17%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	-	0.9244	92.44%
CYP2C9 inhibition	-	0.7802	78.02%
CYP2C19 inhibition	-	0.6688	66.88%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.5904	59.04%
CYP2C8 inhibition	+	0.7653	76.53%
CYP inhibitory promiscuity	-	0.5606	56.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.4433	44.33%
Eye corrosion	-	0.9795	97.95%
Eye irritation	+	0.5921	59.21%
Skin irritation	-	0.6595	65.95%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7324	73.24%
Micronuclear	+	0.5948	59.48%
Hepatotoxicity	+	0.7023	70.23%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6143	61.43%
Acute Oral Toxicity (c)	III	0.5127	51.27%
Estrogen receptor binding	+	0.8682	86.82%
Androgen receptor binding	+	0.6005	60.05%
Thyroid receptor binding	+	0.6730	67.30%
Glucocorticoid receptor binding	+	0.8008	80.08%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.8356	83.56%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6134	61.34%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.05%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.48%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.62%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.63%	94.73%
CHEMBL4208	P20618	Proteasome component C5	89.61%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.79%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.14%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.65%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	83.53%	91.00%
CHEMBL3194	P02766	Transthyretin	82.63%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.26%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.24%	91.19%

Plants that contains it

• Rhizophora apiculata

Cross-Links

• PubChem: 57342095
• LOTUS: LTS0011592
• wikiData: Q75064522