4-Bromo-3-chloro-1-(4-hydroxy-6-methylhepta-1,5-dien-2-yl)-4-methylcyclohexan-1-ol
| Internal ID | 8d3ad074-92de-499a-8c94-f7417a9b16b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-3-chloro-1-(4-hydroxy-6-methylhepta-1,5-dien-2-yl)-4-methylcyclohexan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO2/c1-10(2)7-12(18)8-11(3)15(19)6-5-14(4,16)13(17)9-15/h7,12-13,18-19H,3,5-6,8-9H2,1-2,4H3 |
| InChI Key | GUWOIVVOEBUYQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24BrClO2 |
| Molecular Weight | 351.70 g/mol |
| Exact Mass | 350.06482 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6093 | 60.93% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6583 | 65.83% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.7860 | 78.60% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7642 | 76.42% |
| CYP3A4 inhibition | - | 0.5747 | 57.47% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | - | 0.8215 | 82.15% |
| CYP inhibitory promiscuity | - | 0.7161 | 71.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7422 | 74.22% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | - | 0.6962 | 69.62% |
| Skin irritation | - | 0.6346 | 63.46% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4851 | 48.51% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6151 | 61.51% |
| skin sensitisation | + | 0.6088 | 60.88% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5327 | 53.27% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | - | 0.4828 | 48.28% |
| Androgen receptor binding | - | 0.6519 | 65.19% |
| Thyroid receptor binding | - | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.6164 | 61.64% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 95.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.42% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.93% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.18% | 97.64% |
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 | 73123333 |
| LOTUS | LTS0229737 |
| wikiData | Q105020711 |