(2E,4R,6E)-4-bromo-8-chloro-3,7-dimethylocta-2,6-dienal
| Internal ID | 49bd8d73-3fd9-40d3-aa03-8657382de51e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,4R,6E)-4-bromo-8-chloro-3,7-dimethylocta-2,6-dienal |
| SMILES (Canonical) | CC(=CCC(C(=CC=O)C)Br)CCl |
| SMILES (Isomeric) | C/C(=C\C[C@H](/C(=C/C=O)/C)Br)/CCl |
| InChI | InChI=1S/C10H14BrClO/c1-8(7-12)3-4-10(11)9(2)5-6-13/h3,5-6,10H,4,7H2,1-2H3/b8-3+,9-5+/t10-/m1/s1 |
| InChI Key | KGSVMLBXKKREBT-HZKFMZGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14BrClO |
| Molecular Weight | 265.57 g/mol |
| Exact Mass | 263.99166 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7587 | 75.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4287 | 42.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7470 | 74.70% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.8990 | 89.90% |
| CYP3A4 substrate | - | 0.5204 | 52.04% |
| CYP2C9 substrate | + | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9291 | 92.91% |
| CYP2C9 inhibition | - | 0.8262 | 82.62% |
| CYP2C19 inhibition | - | 0.7352 | 73.52% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.6392 | 63.92% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.7833 | 78.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6069 | 60.69% |
| Carcinogenicity (trinary) | Non-required | 0.5532 | 55.32% |
| Eye corrosion | + | 0.9507 | 95.07% |
| Eye irritation | - | 0.7904 | 79.04% |
| Skin irritation | + | 0.7593 | 75.93% |
| Skin corrosion | + | 0.9870 | 98.70% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4739 | 47.39% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8057 | 80.57% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6984 | 69.84% |
| Acute Oral Toxicity (c) | III | 0.7128 | 71.28% |
| Estrogen receptor binding | - | 0.8776 | 87.76% |
| Androgen receptor binding | - | 0.9212 | 92.12% |
| Thyroid receptor binding | - | 0.8356 | 83.56% |
| Glucocorticoid receptor binding | - | 0.7506 | 75.06% |
| Aromatase binding | - | 0.9006 | 90.06% |
| PPAR gamma | - | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 92.33% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.77% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.33% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162854558 |
| LOTUS | LTS0057488 |
| wikiData | Q105140958 |