Methyl-3',5'-Dichloro-4,4'-Di-O-Methylatromentate
| Internal ID | 0e29f4bb-cd6d-4de7-ae03-593dc8574b43 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | methyl (2E)-2-(3,5-dichloro-4-methoxyphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=C(C3=CC(=C(C(=C3)Cl)OC)Cl)C(=O)OC)OC2=O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC(=C(C(=C3)Cl)OC)Cl)\C(=O)OC)/OC2=O)O |
| InChI | InChI=1S/C21H16Cl2O7/c1-27-12-6-4-10(5-7-12)15-17(24)19(30-21(15)26)16(20(25)29-3)11-8-13(22)18(28-2)14(23)9-11/h4-9,24H,1-3H3/b19-16+ |
| InChI Key | QDZNBMMQDUVSEQ-KNTRCKAVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H16Cl2O7 |
| Molecular Weight | 451.20 g/mol |
| Exact Mass | 450.0273082 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| methyl-3',5'-dichloro-4,4'-di-O-methylatromentate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6001 | 60.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7790 | 77.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.8443 | 84.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | + | 0.8053 | 80.53% |
| P-glycoprotein substrate | - | 0.9099 | 90.99% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.5596 | 55.96% |
| CYP2C19 inhibition | + | 0.7222 | 72.22% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.6497 | 64.97% |
| CYP2C8 inhibition | + | 0.7249 | 72.49% |
| CYP inhibitory promiscuity | + | 0.8315 | 83.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7688 | 76.88% |
| Carcinogenicity (trinary) | Danger | 0.8208 | 82.08% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7513 | 75.13% |
| Skin irritation | - | 0.8019 | 80.19% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4475 | 44.75% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6564 | 65.64% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.8746 | 87.46% |
| Androgen receptor binding | + | 0.7689 | 76.89% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.8293 | 82.93% |
| Aromatase binding | - | 0.5891 | 58.91% |
| PPAR gamma | + | 0.9259 | 92.59% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5253 | 52.53% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.89% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.02% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.00% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.21% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.37% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.41% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.36% | 81.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.62% | 92.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.34% | 86.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.17% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
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 | 54723972 |
| LOTUS | LTS0066851 |
| wikiData | Q77375803 |