Methyl 6-(6-but-2-en-2-yl-2,4-dihydroxy-3-methylphenoxy)-3-chloro-4-hydroxy-2-methylbenzoate
| Internal ID | 43b06612-1bd9-407d-b40f-fcad744283bc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 6-(6-but-2-en-2-yl-2,4-dihydroxy-3-methylphenoxy)-3-chloro-4-hydroxy-2-methylbenzoate |
| SMILES (Canonical) | CC=C(C)C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)O)Cl)C)C(=O)OC)O)C)O |
| SMILES (Isomeric) | CC=C(C)C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2)O)Cl)C)C(=O)OC)O)C)O |
| InChI | InChI=1S/C20H21ClO6/c1-6-9(2)12-7-13(22)10(3)18(24)19(12)27-15-8-14(23)17(21)11(4)16(15)20(25)26-5/h6-8,22-24H,1-5H3 |
| InChI Key | QUPZSFFZSBHXJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21ClO6 |
| Molecular Weight | 392.80 g/mol |
| Exact Mass | 392.1026661 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.7173 | 71.73% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7805 | 78.05% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.7487 | 74.87% |
| OATP1B3 inhibitior | + | 0.8475 | 84.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein inhibitior | - | 0.6950 | 69.50% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.5991 | 59.91% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8438 | 84.38% |
| CYP2C9 inhibition | + | 0.5055 | 50.55% |
| CYP2C19 inhibition | + | 0.5962 | 59.62% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.6180 | 61.80% |
| CYP2C8 inhibition | + | 0.7211 | 72.11% |
| CYP inhibitory promiscuity | + | 0.7579 | 75.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6911 | 69.11% |
| Carcinogenicity (trinary) | Danger | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5267 | 52.67% |
| Skin irritation | - | 0.6983 | 69.83% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7754 | 77.54% |
| Micronuclear | + | 0.6548 | 65.48% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5952 | 59.52% |
| Acute Oral Toxicity (c) | III | 0.4560 | 45.60% |
| Estrogen receptor binding | + | 0.9346 | 93.46% |
| Androgen receptor binding | + | 0.6103 | 61.03% |
| Thyroid receptor binding | + | 0.6966 | 69.66% |
| Glucocorticoid receptor binding | + | 0.8105 | 81.05% |
| Aromatase binding | + | 0.7128 | 71.28% |
| PPAR gamma | + | 0.7860 | 78.60% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7334 | 73.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.31% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.52% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.09% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.47% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.08% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.53% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.81% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.38% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.27% | 92.29% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.10% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.81% | 98.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.32% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.20% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.95% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.17% | 86.33% |
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 | 162912441 |
| LOTUS | LTS0006789 |
| wikiData | Q104196219 |