2-(3,5-Dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetamide
| Internal ID | f97ea46f-02ac-4553-b34f-a196efb1a85c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetamide |
| SMILES (Canonical) | CCOC1(C(=CC(C=C1Br)(CC(=O)N)O)Br)OC |
| SMILES (Isomeric) | CCOC1(C(=CC(C=C1Br)(CC(=O)N)O)Br)OC |
| InChI | InChI=1S/C11H15Br2NO4/c1-3-18-11(17-2)7(12)4-10(16,5-8(11)13)6-9(14)15/h4-5,16H,3,6H2,1-2H3,(H2,14,15) |
| InChI Key | HKNSAYGKCRWTHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H15Br2NO4 |
| Molecular Weight | 385.05 g/mol |
| Exact Mass | 384.93473 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9546 | 95.46% |
| Caco-2 | + | 0.7944 | 79.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5898 | 58.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.6542 | 65.42% |
| P-glycoprotein inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein substrate | - | 0.7914 | 79.14% |
| CYP3A4 substrate | - | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.9387 | 93.87% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.6857 | 68.57% |
| CYP2C8 inhibition | - | 0.8923 | 89.23% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7223 | 72.23% |
| Carcinogenicity (trinary) | Non-required | 0.4832 | 48.32% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.6618 | 66.18% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6389 | 63.89% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.6691 | 66.91% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | - | 0.5504 | 55.04% |
| Androgen receptor binding | - | 0.6393 | 63.93% |
| Thyroid receptor binding | - | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | - | 0.4658 | 46.58% |
| Aromatase binding | - | 0.6599 | 65.99% |
| PPAR gamma | - | 0.5963 | 59.63% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4343 | 43.43% |
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 | 97.57% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.54% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.69% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14466596 |
| LOTUS | LTS0227649 |
| wikiData | Q105029786 |