2-Bromo-4-(6-hydroxy-6,10-dimethylundeca-2,4,9-trien-2-yl)-1-methylcyclohexan-1-ol
| Internal ID | 9b4f7ed9-81d6-42bb-9cec-146cddbc65e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-bromo-4-(6-hydroxy-6,10-dimethylundeca-2,4,9-trien-2-yl)-1-methylcyclohexan-1-ol |
| SMILES (Canonical) | CC(=CCCC(C)(C=CC=C(C)C1CCC(C(C1)Br)(C)O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C=CC=C(C)C1CCC(C(C1)Br)(C)O)O)C |
| InChI | InChI=1S/C20H33BrO2/c1-15(2)8-6-11-19(4,22)12-7-9-16(3)17-10-13-20(5,23)18(21)14-17/h7-9,12,17-18,22-23H,6,10-11,13-14H2,1-5H3 |
| InChI Key | JNQVRZLAPNDWBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33BrO2 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 384.16639 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5980 | 59.80% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein substrate | - | 0.7446 | 74.46% |
| CYP3A4 substrate | + | 0.6438 | 64.38% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.7998 | 79.98% |
| CYP3A4 inhibition | - | 0.7167 | 71.67% |
| CYP2C9 inhibition | - | 0.7266 | 72.66% |
| CYP2C19 inhibition | - | 0.8319 | 83.19% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.8915 | 89.15% |
| CYP2C8 inhibition | - | 0.7677 | 76.77% |
| CYP inhibitory promiscuity | - | 0.7109 | 71.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6068 | 60.68% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.6256 | 62.56% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.6907 | 69.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5220 | 52.20% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | + | 0.6743 | 67.43% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6020 | 60.20% |
| Acute Oral Toxicity (c) | III | 0.6930 | 69.30% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7937 | 79.37% |
| Thyroid receptor binding | + | 0.7809 | 78.09% |
| Glucocorticoid receptor binding | + | 0.6865 | 68.65% |
| Aromatase binding | + | 0.6012 | 60.12% |
| PPAR gamma | + | 0.6315 | 63.15% |
| Honey bee toxicity | - | 0.7551 | 75.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.30% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.86% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.52% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.85% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.74% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.66% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.47% | 95.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.48% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.95% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.58% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.40% | 97.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.40% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.79% | 97.64% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.75% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.24% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.21% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.15% | 95.58% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837000 |
| LOTUS | LTS0187049 |
| wikiData | Q104667775 |