Pestalone
| Internal ID | b1f4ae92-a0fa-43ee-985c-c1e6c1b78baa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3 |
| InChI Key | ACRANQNXYMAQKJ-UHFFFAOYSA-N |
| Popularity | 65 references in papers |
| Molecular Formula | C21H20Cl2O6 |
| Molecular Weight | 439.30 g/mol |
| Exact Mass | 438.0636937 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL489144 |
| 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6767 | 67.67% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8424 | 84.24% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.7844 | 78.44% |
| OATP1B3 inhibitior | + | 0.8544 | 85.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | - | 0.5627 | 56.27% |
| P-glycoprotein substrate | - | 0.7287 | 72.87% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | + | 0.7379 | 73.79% |
| CYP2C19 inhibition | + | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.7316 | 73.16% |
| CYP1A2 inhibition | + | 0.6085 | 60.85% |
| CYP2C8 inhibition | + | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | + | 0.8449 | 84.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7114 | 71.14% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.5925 | 59.25% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5932 | 59.32% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6962 | 69.62% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.5140 | 51.40% |
| Estrogen receptor binding | + | 0.9343 | 93.43% |
| Androgen receptor binding | + | 0.6067 | 60.67% |
| Thyroid receptor binding | + | 0.7244 | 72.44% |
| Glucocorticoid receptor binding | + | 0.9269 | 92.69% |
| Aromatase binding | + | 0.6005 | 60.05% |
| PPAR gamma | + | 0.9056 | 90.56% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.53% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.48% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.23% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.95% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.84% | 86.92% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.37% | 97.21% |
| CHEMBL3194 | P02766 | Transthyretin | 85.73% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.72% | 97.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.40% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.21% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.14% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.86% | 85.30% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.70% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.14% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10071878 |
| LOTUS | LTS0019007 |
| wikiData | Q104909243 |