1,1,2-Tribromonon-1-en-3-one
| Internal ID | bbf3c7a4-fe22-4e4d-a641-b2de4d51e7ff |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,1,2-tribromonon-1-en-3-one |
| SMILES (Canonical) | CCCCCCC(=O)C(=C(Br)Br)Br |
| SMILES (Isomeric) | CCCCCCC(=O)C(=C(Br)Br)Br |
| InChI | InChI=1S/C9H13Br3O/c1-2-3-4-5-6-7(13)8(10)9(11)12/h2-6H2,1H3 |
| InChI Key | MUTVKAVCFPCTJE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H13Br3O |
| Molecular Weight | 376.91 g/mol |
| Exact Mass | 375.84960 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.9228 | 92.28% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3494 | 34.94% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8373 | 83.73% |
| P-glycoprotein inhibitior | - | 0.9683 | 96.83% |
| P-glycoprotein substrate | - | 0.9235 | 92.35% |
| CYP3A4 substrate | - | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8188 | 81.88% |
| CYP3A4 inhibition | - | 0.9194 | 91.94% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | + | 0.7306 | 73.06% |
| CYP2C8 inhibition | - | 0.9217 | 92.17% |
| CYP inhibitory promiscuity | - | 0.6551 | 65.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5520 | 55.20% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | + | 0.7628 | 76.28% |
| Eye irritation | + | 0.9594 | 95.94% |
| Skin irritation | + | 0.6097 | 60.97% |
| Skin corrosion | - | 0.6058 | 60.58% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6714 | 67.14% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6293 | 62.93% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | - | 0.8201 | 82.01% |
| Androgen receptor binding | - | 0.8553 | 85.53% |
| Thyroid receptor binding | - | 0.7973 | 79.73% |
| Glucocorticoid receptor binding | - | 0.6831 | 68.31% |
| Aromatase binding | - | 0.8505 | 85.05% |
| PPAR gamma | - | 0.4871 | 48.71% |
| Honey bee toxicity | - | 0.9942 | 99.42% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8140 | 81.40% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.32% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.84% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.40% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.82% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.39% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.65% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.67% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.67% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.49% | 91.81% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.07% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.37% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583903 |
| LOTUS | LTS0145047 |
| wikiData | Q105172722 |