2,5,6-Tribromo-3,4-dihydroxybenzaldehyde
| Internal ID | 39f79bae-0b31-47e1-9c5a-806d74bc7822 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 2,3,6-tribromo-4,5-dihydroxybenzaldehyde |
| SMILES (Canonical) | C(=O)C1=C(C(=C(C(=C1Br)Br)O)O)Br |
| SMILES (Isomeric) | C(=O)C1=C(C(=C(C(=C1Br)Br)O)O)Br |
| InChI | InChI=1S/C7H3Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h1,12-13H |
| InChI Key | KZJVMYOEIYAKSP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H3Br3O3 |
| Molecular Weight | 374.81 g/mol |
| Exact Mass | 373.76118 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| BDBM50478862 |
| 2,5,6-tribromo-3,4-dihydroxybenzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.5064 | 50.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8809 | 88.09% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.7969 | 79.69% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9856 | 98.56% |
| CYP3A4 substrate | - | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7915 | 79.15% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.6906 | 69.06% |
| CYP2C19 inhibition | - | 0.7842 | 78.42% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.5394 | 53.94% |
| CYP2C8 inhibition | - | 0.9632 | 96.32% |
| CYP inhibitory promiscuity | - | 0.7747 | 77.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6873 | 68.73% |
| Carcinogenicity (trinary) | Warning | 0.4748 | 47.48% |
| Eye corrosion | + | 0.9027 | 90.27% |
| Eye irritation | + | 0.9786 | 97.86% |
| Skin irritation | + | 0.8210 | 82.10% |
| Skin corrosion | - | 0.6983 | 69.83% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6942 | 69.42% |
| Micronuclear | + | 0.8029 | 80.29% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.9023 | 90.23% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5572 | 55.72% |
| Acute Oral Toxicity (c) | III | 0.7882 | 78.82% |
| Estrogen receptor binding | - | 0.5362 | 53.62% |
| Androgen receptor binding | - | 0.5971 | 59.71% |
| Thyroid receptor binding | - | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | + | 0.6269 | 62.69% |
| Aromatase binding | - | 0.7207 | 72.07% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.36% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.83% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.00% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.06% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778116 |
| LOTUS | LTS0094845 |
| wikiData | Q105148189 |