2,6-Dibromo-3-(chloromethylidene)-7-methylocta-1,6-diene
| Internal ID | 8c705b16-42da-4fe0-a7d8-1590f1dbbd45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 2,6-dibromo-3-(chloromethylidene)-7-methylocta-1,6-diene |
| SMILES (Canonical) | CC(=C(CCC(=CCl)C(=C)Br)Br)C |
| SMILES (Isomeric) | CC(=C(CCC(=CCl)C(=C)Br)Br)C |
| InChI | InChI=1S/C10H13Br2Cl/c1-7(2)10(12)5-4-9(6-13)8(3)11/h6H,3-5H2,1-2H3 |
| InChI Key | XRSOAZAPIYLVSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13Br2Cl |
| Molecular Weight | 328.47 g/mol |
| Exact Mass | 327.90520 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.49 |
| 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 | + | 0.7822 | 78.22% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4501 | 45.01% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9155 | 91.55% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7144 | 71.44% |
| P-glycoprotein inhibitior | - | 0.9573 | 95.73% |
| P-glycoprotein substrate | - | 0.9495 | 94.95% |
| CYP3A4 substrate | - | 0.5833 | 58.33% |
| 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 | - | 0.9385 | 93.85% |
| 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 | + | 0.5705 | 57.05% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.5711 | 57.11% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6346 | 63.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7385 | 73.85% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8051 | 80.51% |
| Acute Oral Toxicity (c) | III | 0.7547 | 75.47% |
| Estrogen receptor binding | - | 0.8103 | 81.03% |
| Androgen receptor binding | - | 0.7570 | 75.70% |
| Thyroid receptor binding | - | 0.6998 | 69.98% |
| Glucocorticoid receptor binding | + | 0.5893 | 58.93% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.7743 | 77.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| 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 | 91.36% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.86% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.14% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.41% | 95.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.68% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051202 |
| LOTUS | LTS0232848 |
| wikiData | Q105340720 |