6-Bromo-2-chloro-3-(chloromethylidene)-7-methylocta-1,6-diene
| Internal ID | c2b43c4e-559f-4af9-8c4a-e73801d15759 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 6-bromo-2-chloro-3-(chloromethylidene)-7-methylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13BrCl2/c1-7(2)10(11)5-4-9(6-12)8(3)13/h6H,3-5H2,1-2H3 |
| InChI Key | DQLQSCIFAZPZCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13BrCl2 |
| Molecular Weight | 284.02 g/mol |
| Exact Mass | 281.95777 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8061 | 80.61% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4501 | 45.01% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7826 | 78.26% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | - | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7749 | 77.49% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8074 | 80.74% |
| CYP2C19 inhibition | - | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.9063 | 90.63% |
| CYP inhibitory promiscuity | - | 0.7136 | 71.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5253 | 52.53% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | + | 0.6475 | 64.75% |
| Eye irritation | - | 0.5084 | 50.84% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.5711 | 57.11% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5724 | 57.24% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.7385 | 73.85% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8316 | 83.16% |
| Acute Oral Toxicity (c) | III | 0.7547 | 75.47% |
| Estrogen receptor binding | - | 0.7704 | 77.04% |
| Androgen receptor binding | - | 0.7974 | 79.74% |
| Thyroid receptor binding | - | 0.6284 | 62.84% |
| Glucocorticoid receptor binding | - | 0.5262 | 52.62% |
| Aromatase binding | - | 0.5961 | 59.61% |
| PPAR gamma | + | 0.8177 | 81.77% |
| Honey bee toxicity | - | 0.6781 | 67.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.18% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.17% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.92% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.43% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.39% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73037992 |
| LOTUS | LTS0233240 |
| wikiData | Q104987015 |