(1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.3.1.01,10.04,9]pentadecane-8,12-diol
| Internal ID | 1fff8fe7-1e5a-4b1d-aac2-0cabfd0c8418 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.3.1.01,10.04,9]pentadecane-8,12-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33BrO2/c1-11(2)13-9-14(22)12-10-20(13)8-7-18(3)15(21)5-6-19(4,23)17(18)16(12)20/h11-17,22-23H,5-10H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19-,20+/m0/s1 |
| InChI Key | XIMOIAZZHIMGIZ-BTZQUWHESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H33BrO2 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 384.16639 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.3.1.01,10.04,9]pentadecane-8,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/28383240-8592-11ee-9ffd-d5b6f002e7be.jpg "2D Structure of (1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.3.1.01,10.04,9]pentadecane-8,12-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5692 | 56.92% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8503 | 85.03% |
| P-glycoprotein inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7196 | 71.96% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.7448 | 74.48% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.6775 | 67.75% |
| CYP2C8 inhibition | - | 0.8587 | 85.87% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7872 | 78.72% |
| Carcinogenicity (trinary) | Non-required | 0.5392 | 53.92% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8478 | 84.78% |
| Skin irritation | - | 0.5820 | 58.20% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.6144 | 61.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6328 | 63.28% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | III | 0.7566 | 75.66% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.5866 | 58.66% |
| Thyroid receptor binding | + | 0.7053 | 70.53% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | - | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.7414 | 74.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.63% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.60% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.10% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.42% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.28% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.55% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.96% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.87% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.08% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.41% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.99% | 91.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.45% | 95.58% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.45% | 98.46% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.24% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162974423 |
| LOTUS | LTS0132845 |
| wikiData | Q105328586 |