4,6-Dibromo-3,7-dimethylocta-2,7-dienal
| Internal ID | a933a44f-47fd-437d-82e6-6e48000b3f04 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | 4,6-dibromo-3,7-dimethylocta-2,7-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14Br2O/c1-7(2)9(11)6-10(12)8(3)4-5-13/h4-5,9-10H,1,6H2,2-3H3 |
| InChI Key | ZFFLWDURCNGKGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14Br2O |
| Molecular Weight | 310.03 g/mol |
| Exact Mass | 309.93909 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5887 | 58.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4783 | 47.83% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.9018 | 90.18% |
| CYP3A4 substrate | - | 0.5978 | 59.78% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8912 | 89.12% |
| CYP2C9 inhibition | - | 0.7926 | 79.26% |
| CYP2C19 inhibition | - | 0.7024 | 70.24% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.7570 | 75.70% |
| CYP2C8 inhibition | - | 0.9501 | 95.01% |
| CYP inhibitory promiscuity | - | 0.7804 | 78.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6350 | 63.50% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | + | 0.9720 | 97.20% |
| Eye irritation | - | 0.6190 | 61.90% |
| Skin irritation | + | 0.7914 | 79.14% |
| Skin corrosion | + | 0.9541 | 95.41% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5082 | 50.82% |
| Micronuclear | - | 0.7926 | 79.26% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.8454 | 84.54% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8350 | 83.50% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | - | 0.7476 | 74.76% |
| Androgen receptor binding | - | 0.8681 | 86.81% |
| Thyroid receptor binding | - | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | - | 0.7787 | 77.87% |
| Aromatase binding | - | 0.7989 | 79.89% |
| PPAR gamma | - | 0.7168 | 71.68% |
| Honey bee toxicity | - | 0.7902 | 79.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 91.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.28% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163068308 |
| LOTUS | LTS0257671 |
| wikiData | Q105374086 |