Pestalotether F
| Internal ID | aa6d1756-57f5-42ed-a3ca-fdd14480b064 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | ethyl 2-hydroxy-6-(2-hydroxy-5-methoxy-3-methoxycarbonylphenoxy)-4-methylbenzoate |
| SMILES (Canonical) | CCOC(=O)C1=C(C=C(C=C1OC2=CC(=CC(=C2O)C(=O)OC)OC)C)O |
| SMILES (Isomeric) | CCOC(=O)C1=C(C=C(C=C1OC2=CC(=CC(=C2O)C(=O)OC)OC)C)O |
| InChI | InChI=1S/C19H20O8/c1-5-26-19(23)16-13(20)6-10(2)7-14(16)27-15-9-11(24-3)8-12(17(15)21)18(22)25-4/h6-9,20-21H,5H2,1-4H3 |
| InChI Key | YYRFOGSWKIPVFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O8 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| ethyl 2-hydroxy-6-(2-hydroxy-5-methoxy-3-methoxycarbonylphenoxy)-4-methylbenzoate |
| RefChem:171989 |
| CHEBI:227982 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | + | 0.6910 | 69.10% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9082 | 90.82% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | - | 0.2690 | 26.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8935 | 89.35% |
| P-glycoprotein inhibitior | + | 0.5738 | 57.38% |
| P-glycoprotein substrate | - | 0.8067 | 80.67% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| 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 | + | 0.6878 | 68.78% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7617 | 76.17% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.6727 | 67.27% |
| 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 | - | 0.6818 | 68.18% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8934 | 89.34% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5563 | 55.63% |
| Acute Oral Toxicity (c) | III | 0.7168 | 71.68% |
| Estrogen receptor binding | + | 0.8203 | 82.03% |
| Androgen receptor binding | + | 0.5956 | 59.56% |
| Thyroid receptor binding | + | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.7828 | 78.28% |
| Aromatase binding | - | 0.4838 | 48.38% |
| PPAR gamma | + | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.9130 | 91.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 95.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.69% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.79% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.55% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.75% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.68% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.33% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.71% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.48% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.48% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682478 |
| LOTUS | LTS0164281 |
| wikiData | Q105368872 |