3-(2,3-Dibromo-4,5-dihydroxyphenyl)-2-methylprop-2-enal
| Internal ID | 80b61c27-5e57-498c-9b28-8d2748222340 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamaldehydes |
| IUPAC Name | 3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-methylprop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8Br2O3/c1-5(4-13)2-6-3-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3 |
| InChI Key | RVHAGJMRVKDMPS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H8Br2O3 |
| Molecular Weight | 335.98 g/mol |
| Exact Mass | 335.88197 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6777 | 67.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8685 | 86.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9497 | 94.97% |
| CYP3A4 substrate | - | 0.6007 | 60.07% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.6983 | 69.83% |
| CYP2C9 inhibition | + | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.5644 | 56.44% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | + | 0.7703 | 77.03% |
| CYP2C8 inhibition | - | 0.9002 | 90.02% |
| CYP inhibitory promiscuity | + | 0.6235 | 62.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6784 | 67.84% |
| Carcinogenicity (trinary) | Non-required | 0.4360 | 43.60% |
| Eye corrosion | - | 0.5917 | 59.17% |
| Eye irritation | + | 0.9406 | 94.06% |
| Skin irritation | + | 0.5925 | 59.25% |
| Skin corrosion | - | 0.7562 | 75.62% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6345 | 63.45% |
| Micronuclear | + | 0.8129 | 81.29% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8111 | 81.11% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.7725 | 77.25% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | - | 0.5323 | 53.23% |
| Thyroid receptor binding | - | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | - | 0.4925 | 49.25% |
| PPAR gamma | + | 0.6489 | 64.89% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.65% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.18% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.55% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 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 | 73837764 |
| LOTUS | LTS0180283 |
| wikiData | Q105246038 |