(E,2R)-1-bromo-5-[(1R)-2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl]-3-methylpent-3-en-2-ol
| Internal ID | 23d3ef70-f8ba-4e6c-8725-79050d43d223 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E,2R)-1-bromo-5-[(1R)-2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl]-3-methylpent-3-en-2-ol |
| SMILES (Canonical) | CC(=CCC1C(=C)CC=CC1(C)C)C(CBr)O |
| SMILES (Isomeric) | C/C(=C\C[C@@H]1C(=C)CC=CC1(C)C)/[C@H](CBr)O |
| InChI | InChI=1S/C15H23BrO/c1-11-6-5-9-15(3,4)13(11)8-7-12(2)14(17)10-16/h5,7,9,13-14,17H,1,6,8,10H2,2-4H3/b12-7+/t13-,14+/m1/s1 |
| InChI Key | PSLQVGUCVAPCDK-NMEJBFKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23BrO |
| Molecular Weight | 299.25 g/mol |
| Exact Mass | 298.09323 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E,2R)-1-bromo-5-[(1R)-2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl]-3-methylpent-3-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e2r-1-bromo-5-1r-22-dimethyl-6-methylidenecyclohex-3-en-1-yl-3-methylpent-3-en-2-ol.jpg "2D Structure of (E,2R)-1-bromo-5-[(1R)-2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl]-3-methylpent-3-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.6374 | 63.74% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4746 | 47.46% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7523 | 75.23% |
| P-glycoprotein inhibitior | - | 0.9423 | 94.23% |
| P-glycoprotein substrate | - | 0.7843 | 78.43% |
| CYP3A4 substrate | + | 0.5528 | 55.28% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.7580 | 75.80% |
| CYP3A4 inhibition | - | 0.5991 | 59.91% |
| CYP2C9 inhibition | - | 0.7361 | 73.61% |
| CYP2C19 inhibition | - | 0.6576 | 65.76% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.7971 | 79.71% |
| CYP2C8 inhibition | - | 0.8473 | 84.73% |
| CYP inhibitory promiscuity | - | 0.7103 | 71.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6298 | 62.98% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.8958 | 89.58% |
| Eye irritation | - | 0.9459 | 94.59% |
| Skin irritation | + | 0.5630 | 56.30% |
| Skin corrosion | - | 0.8892 | 88.92% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7038 | 70.38% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | + | 0.7393 | 73.93% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7382 | 73.82% |
| Acute Oral Toxicity (c) | III | 0.7501 | 75.01% |
| Estrogen receptor binding | - | 0.8300 | 83.00% |
| Androgen receptor binding | - | 0.7712 | 77.12% |
| Thyroid receptor binding | - | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | - | 0.6053 | 60.53% |
| Aromatase binding | - | 0.6468 | 64.68% |
| PPAR gamma | - | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.8200 | 82.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 96.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.51% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.42% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.44% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162872541 |
| LOTUS | LTS0221561 |
| wikiData | Q105214250 |