(6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol
| Internal ID | 6eca222b-a6d6-4b31-add5-cb24d95b05ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22BrClO/c1-10-6-5-7-13(2,3)15(10)8-11(16)14(4,17)9-12(15)18/h5,7,11-12,18H,1,6,8-9H2,2-4H3/t11-,12-,14+,15-/m0/s1 |
| InChI Key | QSMNBYDYMWRZTN-VIRABCJISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22BrClO |
| Molecular Weight | 333.69 g/mol |
| Exact Mass | 332.05426 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6r8s9r11s-8-bromo-9-chloro-559-trimethyl-1-methylidenespiro55undec-3-en-11-ol.jpg "2D Structure of (6R,8S,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6936 | 69.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4799 | 47.99% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.8950 | 89.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7860 | 78.60% |
| P-glycoprotein inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein substrate | - | 0.8989 | 89.89% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.6085 | 60.85% |
| CYP2C9 inhibition | - | 0.6494 | 64.94% |
| CYP2C19 inhibition | - | 0.6210 | 62.10% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | - | 0.8722 | 87.22% |
| CYP inhibitory promiscuity | - | 0.7355 | 73.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7693 | 76.93% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.5192 | 51.92% |
| Skin corrosion | - | 0.8977 | 89.77% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5558 | 55.58% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | + | 0.4874 | 48.74% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7088 | 70.88% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | - | 0.6500 | 65.00% |
| Androgen receptor binding | - | 0.6106 | 61.06% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.6229 | 62.29% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | - | 0.7131 | 71.31% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 | 94.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.90% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.09% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162904010 |
| LOTUS | LTS0262877 |
| wikiData | Q105227140 |