Russuphelin A
| Internal ID | 116bc1ac-ddce-4787-8b4b-5df9293da044 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 3,5-dichloro-4-[3-(2,6-dichloro-4-hydroxyphenoxy)-2,5-dimethoxyphenoxy]phenol |
| SMILES (Canonical) | COC1=CC(=C(C(=C1)OC2=C(C=C(C=C2Cl)O)Cl)OC)OC3=C(C=C(C=C3Cl)O)Cl |
| SMILES (Isomeric) | COC1=CC(=C(C(=C1)OC2=C(C=C(C=C2Cl)O)Cl)OC)OC3=C(C=C(C=C3Cl)O)Cl |
| InChI | InChI=1S/C20H14Cl4O6/c1-27-11-7-16(29-18-12(21)3-9(25)4-13(18)22)20(28-2)17(8-11)30-19-14(23)5-10(26)6-15(19)24/h3-8,25-26H,1-2H3 |
| InChI Key | DXTLLBQWXWSRKJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H14Cl4O6 |
| Molecular Weight | 492.10 g/mol |
| Exact Mass | 491.951499 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 141794-49-2 |
| 4,4'-((2,5-dimethoxy-1,3-phenylene)bis(oxy))bis(3,5-dichlorophenol) |
| Russuphelin-A |
| 3,5-dichloro-4-[3-(2,6-dichloro-4-hydroxyphenoxy)-2,5-dimethoxyphenoxy]phenol |
| SCHEMBL9617366 |
| DTXSID60161823 |
| AKOS040753868 |
| 2,6-Bis(2,6-dichloro-4-hydroxyphenyloxy)-1,4-dimethoxybenzene |
| Phenol, 4,4'-((2,5-dimethoxy-1,3-phenylene)bis(oxy))bis(3,5-dichloro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.6516 | 65.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8379 | 83.79% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | - | 0.4562 | 45.62% |
| P-glycoprotein substrate | - | 0.9670 | 96.70% |
| CYP3A4 substrate | - | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.7949 | 79.49% |
| CYP2D6 substrate | - | 0.6648 | 66.48% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.8615 | 86.15% |
| CYP2D6 inhibition | - | 0.8297 | 82.97% |
| CYP1A2 inhibition | + | 0.8000 | 80.00% |
| CYP2C8 inhibition | + | 0.6279 | 62.79% |
| CYP inhibitory promiscuity | + | 0.7861 | 78.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6557 | 65.57% |
| Carcinogenicity (trinary) | Non-required | 0.5997 | 59.97% |
| Eye corrosion | - | 0.9562 | 95.62% |
| Eye irritation | - | 0.6367 | 63.67% |
| Skin irritation | - | 0.6222 | 62.22% |
| Skin corrosion | - | 0.8937 | 89.37% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8591 | 85.91% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6717 | 67.17% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7717 | 77.17% |
| Acute Oral Toxicity (c) | III | 0.5489 | 54.89% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7832 | 78.32% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.8093 | 80.93% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7299 | 72.99% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 94.10% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.61% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.11% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.82% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 85.92% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.09% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.18% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.13% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.10% | 89.62% |
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 | 132376 |
| LOTUS | LTS0112205 |
| wikiData | Q77566557 |