5-[(5S)-5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol
| Internal ID | 958bfee1-bffa-4aff-9c4b-2c6cb3b17d6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(5S)-5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6-7,12-13,17H,1,8-10H2,2-5H3/t12?,13-,15?/m0/s1 |
| InChI Key | HVMCWEXQZCWLSV-OWYJLGKBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H25BrO |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 300.10888 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[(5S)-5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5-5s-5-bromo-266-trimethylcyclohex-2-en-1-yl-3-methylpent-1-en-3-ol.jpg "2D Structure of 5-[(5S)-5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5059 | 50.59% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.8924 | 89.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6832 | 68.32% |
| P-glycoprotein inhibitior | - | 0.9479 | 94.79% |
| P-glycoprotein substrate | - | 0.8704 | 87.04% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.7021 | 70.21% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.8488 | 84.88% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | - | 0.7082 | 70.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6973 | 69.73% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9601 | 96.01% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | + | 0.4910 | 49.10% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5912 | 59.12% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7543 | 75.43% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6212 | 62.12% |
| Acute Oral Toxicity (c) | III | 0.8289 | 82.89% |
| Estrogen receptor binding | - | 0.6040 | 60.40% |
| Androgen receptor binding | - | 0.7356 | 73.56% |
| Thyroid receptor binding | - | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | + | 0.6223 | 62.23% |
| Aromatase binding | - | 0.7119 | 71.19% |
| PPAR gamma | - | 0.5181 | 51.81% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 94.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.31% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.98% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10040506 |
| LOTUS | LTS0177421 |
| wikiData | Q105034347 |