5-Bromo-2,3-dihydroxy-6-methoxybenzaldehyde
| Internal ID | 8d473a51-d5c6-49ec-914c-9442612e846c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde |
| SMILES (Canonical) | COC1=C(C=C(C(=C1C=O)O)O)Br |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1C=O)O)O)Br |
| InChI | InChI=1S/C8H7BrO4/c1-13-8-4(3-10)7(12)6(11)2-5(8)9/h2-3,11-12H,1H3 |
| InChI Key | AYYXPGPMLRMGTR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H7BrO4 |
| Molecular Weight | 247.04 g/mol |
| Exact Mass | 245.95277 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.5081 | 50.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.9761 | 97.61% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.9655 | 96.55% |
| CYP3A4 substrate | - | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.8689 | 86.89% |
| CYP2C9 inhibition | - | 0.7310 | 73.10% |
| CYP2C19 inhibition | - | 0.6081 | 60.81% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | + | 0.6447 | 64.47% |
| CYP2C8 inhibition | - | 0.7367 | 73.67% |
| CYP inhibitory promiscuity | - | 0.7452 | 74.52% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6714 | 67.14% |
| Carcinogenicity (trinary) | Non-required | 0.4316 | 43.16% |
| Eye corrosion | + | 0.4780 | 47.80% |
| Eye irritation | + | 0.9335 | 93.35% |
| Skin irritation | + | 0.5205 | 52.05% |
| Skin corrosion | - | 0.9032 | 90.32% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7243 | 72.43% |
| Micronuclear | + | 0.7607 | 76.07% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.5866 | 58.66% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | III | 0.7040 | 70.40% |
| Estrogen receptor binding | + | 0.6852 | 68.52% |
| Androgen receptor binding | - | 0.5284 | 52.84% |
| Thyroid receptor binding | - | 0.6245 | 62.45% |
| Glucocorticoid receptor binding | - | 0.5628 | 56.28% |
| Aromatase binding | - | 0.7624 | 76.24% |
| PPAR gamma | - | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.9554 | 95.54% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 99.52% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.07% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 84.01% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.86% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25033523 |
| LOTUS | LTS0053403 |
| wikiData | Q104921524 |