Majapolene B
| Internal ID | 9840a05d-e98e-4b58-a39c-8d63df4c8f3b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | [4-(4-bromo-3,3-dimethylcyclohexyl)phenyl]methanol |
| SMILES (Canonical) | CC1(CC(CCC1Br)C2=CC=C(C=C2)CO)C |
| SMILES (Isomeric) | CC1(CC(CCC1Br)C2=CC=C(C=C2)CO)C |
| InChI | InChI=1S/C15H21BrO/c1-15(2)9-13(7-8-14(15)16)12-5-3-11(10-17)4-6-12/h3-6,13-14,17H,7-10H2,1-2H3 |
| InChI Key | QXMMKIPNKJNGPB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21BrO |
| Molecular Weight | 297.23 g/mol |
| Exact Mass | 296.07758 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Majapolene B |
| NSC-692208 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6491 | 64.91% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.8810 | 88.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | - | 0.9182 | 91.82% |
| P-glycoprotein substrate | - | 0.9326 | 93.26% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.7096 | 70.96% |
| CYP3A4 inhibition | - | 0.8444 | 84.44% |
| CYP2C9 inhibition | - | 0.7003 | 70.03% |
| CYP2C19 inhibition | - | 0.6070 | 60.70% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.8473 | 84.73% |
| CYP inhibitory promiscuity | - | 0.5535 | 55.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7513 | 75.13% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.9045 | 90.45% |
| Eye irritation | - | 0.8824 | 88.24% |
| Skin irritation | - | 0.8245 | 82.45% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6784 | 67.84% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | + | 0.4762 | 47.62% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5006 | 50.06% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.5524 | 55.24% |
| Androgen receptor binding | - | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | - | 0.5102 | 51.02% |
| Aromatase binding | + | 0.5230 | 52.30% |
| PPAR gamma | - | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5494455 |
| LOTUS | LTS0012560 |
| wikiData | Q105229705 |