3-Bromo-5-hydroxy-4-methoxybenzaldehyde
| Internal ID | 49091234-de86-4cdc-b784-544efe407bfc |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-bromo-5-hydroxy-4-methoxybenzaldehyde |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)C=O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)C=O)O |
| InChI | InChI=1S/C8H7BrO3/c1-12-8-6(9)2-5(4-10)3-7(8)11/h2-4,11H,1H3 |
| InChI Key | XUMZJGFRKABSNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H7BrO3 |
| Molecular Weight | 231.04 g/mol |
| Exact Mass | 229.95786 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 23354-30-5 |
| CHEMBL327667 |
| SCHEMBL2807788 |
| DTXSID40513189 |
| MB07646 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9021 | 90.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.9791 | 97.91% |
| CYP3A4 substrate | - | 0.6395 | 63.95% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7111 | 71.11% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.7256 | 72.56% |
| CYP2C19 inhibition | - | 0.5060 | 50.60% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | + | 0.5451 | 54.51% |
| CYP2C8 inhibition | - | 0.8605 | 86.05% |
| CYP inhibitory promiscuity | - | 0.7528 | 75.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6345 | 63.45% |
| Carcinogenicity (trinary) | Non-required | 0.4049 | 40.49% |
| Eye corrosion | + | 0.8934 | 89.34% |
| Eye irritation | + | 0.9780 | 97.80% |
| Skin irritation | + | 0.6434 | 64.34% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6379 | 63.79% |
| Micronuclear | + | 0.5461 | 54.61% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6329 | 63.29% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7192 | 71.92% |
| Acute Oral Toxicity (c) | III | 0.8788 | 87.88% |
| Estrogen receptor binding | - | 0.7676 | 76.76% |
| Androgen receptor binding | - | 0.8131 | 81.31% |
| Thyroid receptor binding | - | 0.8026 | 80.26% |
| Glucocorticoid receptor binding | - | 0.7920 | 79.20% |
| Aromatase binding | - | 0.8140 | 81.40% |
| PPAR gamma | - | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 96.35% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.76% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.99% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.00% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.37% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.46% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12927995 |
| LOTUS | LTS0033841 |
| wikiData | Q82372853 |