Pestalotether E

Details

• Internal ID: dd79062e-b79c-4288-884d-994a98df4b1f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: methyl 2-hydroxy-6-(2-hydroxy-5-methoxy-3-methoxycarbonylphenoxy)-4-methylbenzoate
• InChI: InChI=1S/C18H18O8/c1-9-5-12(19)15(18(22)25-4)13(6-9)26-14-8-10(23-2)7-11(16(14)20)17(21)24-3/h5-8,19-20H,1-4H3
• InChI Key: QJYQMNNRRRKXNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₈
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.10016753 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9607	96.07%
Caco-2	+	0.7296	72.96%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8704	87.04%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	-	0.4404	44.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7618	76.18%
P-glycoprotein inhibitior	-	0.5062	50.62%
P-glycoprotein substrate	-	0.8780	87.80%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.8946	89.46%
CYP2C19 inhibition	-	0.9131	91.31%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.6426	64.26%
CYP2C8 inhibition	+	0.6002	60.02%
CYP inhibitory promiscuity	-	0.8360	83.60%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.7411	74.11%
Skin irritation	-	0.8204	82.04%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7072	70.72%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5440	54.40%
skin sensitisation	-	0.9537	95.37%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6614	66.14%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.5681	56.81%
Estrogen receptor binding	+	0.7168	71.68%
Androgen receptor binding	-	0.4926	49.26%
Thyroid receptor binding	+	0.6622	66.22%
Glucocorticoid receptor binding	+	0.7260	72.60%
Aromatase binding	-	0.5381	53.81%
PPAR gamma	+	0.6335	63.35%
Honey bee toxicity	-	0.9204	92.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	95.49%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.46%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.90%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.40%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.25%	91.07%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.88%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.88%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	85.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.29%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.43%	91.19%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.92%	81.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.44%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682477
• LOTUS: LTS0136610
• wikiData: Q105222975