2-Bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol
| Internal ID | 361d21be-02f2-4551-87b4-d863457292c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h8,10-11,13,17H,5-7,9H2,1-4H3 |
| InChI Key | XWIMVZOTFMQQMT-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 3.90 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7509 | 75.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4842 | 48.42% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8364 | 83.64% |
| P-glycoprotein inhibitior | - | 0.9265 | 92.65% |
| P-glycoprotein substrate | - | 0.6844 | 68.44% |
| CYP3A4 substrate | + | 0.5100 | 51.00% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.5992 | 59.92% |
| CYP2C19 inhibition | - | 0.7027 | 70.27% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.7881 | 78.81% |
| CYP2C8 inhibition | - | 0.8951 | 89.51% |
| CYP inhibitory promiscuity | - | 0.6109 | 61.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8872 | 88.72% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.8205 | 82.05% |
| Skin irritation | - | 0.5263 | 52.63% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5104 | 51.04% |
| skin sensitisation | + | 0.5630 | 56.30% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8427 | 84.27% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | - | 0.6769 | 67.69% |
| Androgen receptor binding | - | 0.5604 | 56.04% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | - | 0.5558 | 55.58% |
| Aromatase binding | - | 0.5239 | 52.39% |
| PPAR gamma | - | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.12% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.41% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.92% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.32% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.22% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73807145 |
| LOTUS | LTS0060469 |
| wikiData | Q105343422 |