(2R,6R,7S)-1,7-dibromo-8-chloro-3,7-dimethyloct-3-ene-2,6-diol
| Internal ID | 93043300-cae0-425a-80ac-8bfa53c5495e |
| Taxonomy | Organohalogen compounds > Halohydrins > Bromohydrins |
| IUPAC Name | (E,2R,6R,7S)-1,7-dibromo-8-chloro-3,7-dimethyloct-3-ene-2,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,8-9,14-15H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m0/s1 |
| InChI Key | ATTBFMYAZGXNEC-OISDZULVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H17Br2ClO2 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 363.92633 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 3-octene-2,6-diol, 1,7-dibromo-8-chloro-3,7-dimethyl-, (2R,6R,7S)- |
| InChI=1/C10H17Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,8-9,14-15H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5440 | 54.40% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6584 | 65.84% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein substrate | - | 0.9008 | 90.08% |
| CYP3A4 substrate | - | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7343 | 73.43% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.6288 | 62.88% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | - | 0.7970 | 79.70% |
| CYP2C8 inhibition | - | 0.8963 | 89.63% |
| CYP inhibitory promiscuity | - | 0.7985 | 79.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5421 | 54.21% |
| Carcinogenicity (trinary) | Non-required | 0.5468 | 54.68% |
| Eye corrosion | - | 0.8492 | 84.92% |
| Eye irritation | - | 0.8710 | 87.10% |
| Skin irritation | - | 0.6715 | 67.15% |
| Skin corrosion | - | 0.8709 | 87.09% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6868 | 68.68% |
| skin sensitisation | + | 0.5860 | 58.60% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6048 | 60.48% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | - | 0.7568 | 75.68% |
| Androgen receptor binding | - | 0.8997 | 89.97% |
| Thyroid receptor binding | + | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | + | 0.5566 | 55.66% |
| Aromatase binding | - | 0.8405 | 84.05% |
| PPAR gamma | - | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9371 | 93.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.45% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.62% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 642625 |
| LOTUS | LTS0098984 |
| wikiData | Q104918673 |