4,8-Dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene
| Internal ID | 81d5d2fd-bb42-465a-8e36-47e5e8411287 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 4,8-dibromo-1,1-dichloro-3,7-dimethylocta-2,6-diene |
| SMILES (Canonical) | CC(=CCC(C(=CC(Cl)Cl)C)Br)CBr |
| SMILES (Isomeric) | CC(=CCC(C(=CC(Cl)Cl)C)Br)CBr |
| InChI | InChI=1S/C10H14Br2Cl2/c1-7(6-11)3-4-9(12)8(2)5-10(13)14/h3,5,9-10H,4,6H2,1-2H3 |
| InChI Key | DFVMAXZBJUPYKZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14Br2Cl2 |
| Molecular Weight | 364.93 g/mol |
| Exact Mass | 363.88188 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5352 | 53.52% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8127 | 81.27% |
| P-glycoprotein inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein substrate | - | 0.9168 | 91.68% |
| CYP3A4 substrate | - | 0.5537 | 55.37% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.8557 | 85.57% |
| CYP2C9 inhibition | - | 0.7807 | 78.07% |
| CYP2C19 inhibition | - | 0.7025 | 70.25% |
| CYP2D6 inhibition | - | 0.8628 | 86.28% |
| CYP1A2 inhibition | - | 0.6525 | 65.25% |
| CYP2C8 inhibition | - | 0.8853 | 88.53% |
| CYP inhibitory promiscuity | - | 0.7066 | 70.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6236 | 62.36% |
| Carcinogenicity (trinary) | Non-required | 0.4986 | 49.86% |
| Eye corrosion | + | 0.8341 | 83.41% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | + | 0.7386 | 73.86% |
| Skin corrosion | + | 0.8945 | 89.45% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7272 | 72.72% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | + | 0.7424 | 74.24% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | III | 0.7409 | 74.09% |
| Estrogen receptor binding | - | 0.8175 | 81.75% |
| Androgen receptor binding | - | 0.8429 | 84.29% |
| Thyroid receptor binding | - | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | - | 0.5682 | 56.82% |
| Aromatase binding | - | 0.7399 | 73.99% |
| PPAR gamma | - | 0.8154 | 81.54% |
| Honey bee toxicity | - | 0.6107 | 61.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 87.79% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.79% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.12% | 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 | 73837924 |
| LOTUS | LTS0263821 |
| wikiData | Q104978351 |