Cyclocymopol
| Internal ID | 5669c82f-b38d-4eb4-b41a-11e90c2a3b27 |
| Taxonomy | Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids |
| IUPAC Name | 2-bromo-5-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]benzene-1,4-diol |
| SMILES (Canonical) | CC1(C(CCC(=C)C1CC2=CC(=C(C=C2O)Br)O)Br)C |
| SMILES (Isomeric) | CC1([C@@H](CCC(=C)[C@@H]1CC2=CC(=C(C=C2O)Br)O)Br)C |
| InChI | InChI=1S/C16H20Br2O2/c1-9-4-5-15(18)16(2,3)11(9)6-10-7-14(20)12(17)8-13(10)19/h7-8,11,15,19-20H,1,4-6H2,2-3H3/t11-,15+/m0/s1 |
| InChI Key | OVQUXMIHRFSOJM-XHDPSFHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20Br2O2 |
| Molecular Weight | 404.14 g/mol |
| Exact Mass | 403.98096 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID601346861 |
| 62008-15-5 |
| Q63398492 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.5272 | 52.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8607 | 86.07% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9049 | 90.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8147 | 81.47% |
| P-glycoprotein inhibitior | - | 0.9126 | 91.26% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | + | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.7023 | 70.23% |
| CYP3A4 inhibition | - | 0.6250 | 62.50% |
| CYP2C9 inhibition | + | 0.7476 | 74.76% |
| CYP2C19 inhibition | + | 0.7455 | 74.55% |
| CYP2D6 inhibition | - | 0.8158 | 81.58% |
| CYP1A2 inhibition | - | 0.5980 | 59.80% |
| CYP2C8 inhibition | - | 0.7063 | 70.63% |
| CYP inhibitory promiscuity | + | 0.8493 | 84.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6973 | 69.73% |
| Carcinogenicity (trinary) | Non-required | 0.6168 | 61.68% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.8946 | 89.46% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7100 | 71.00% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7464 | 74.64% |
| Acute Oral Toxicity (c) | III | 0.6759 | 67.59% |
| Estrogen receptor binding | + | 0.7194 | 71.94% |
| Androgen receptor binding | - | 0.4814 | 48.14% |
| Thyroid receptor binding | + | 0.7156 | 71.56% |
| Glucocorticoid receptor binding | + | 0.8500 | 85.00% |
| Aromatase binding | + | 0.6395 | 63.95% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.06% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.63% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.22% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.55% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14483918 |
| LOTUS | LTS0143074 |
| wikiData | Q63398492 |