10-Bromo-9-chloro-2,5,9-trimethyl-1-methylidenespiro[5.5]undecan-5-ol
| Internal ID | 742d337f-32dc-47e9-a98d-40171ce09624 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 10-bromo-9-chloro-2,5,9-trimethyl-1-methylidenespiro[5.5]undecan-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO/c1-10-5-6-14(4,18)15(11(10)2)8-7-13(3,17)12(16)9-15/h10,12,18H,2,5-9H2,1,3-4H3 |
| InChI Key | VKWTTYZSKBUTGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24BrClO |
| Molecular Weight | 335.71 g/mol |
| Exact Mass | 334.06991 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Bromo-9-chloro-2,5,9-trimethyl-1-methylidenespiro[5.5]undecan-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/10-bromo-9-chloro-259-trimethyl-1-methylidenespiro55undecan-5-ol.jpg "2D Structure of 10-Bromo-9-chloro-2,5,9-trimethyl-1-methylidenespiro[5.5]undecan-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7483 | 74.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5516 | 55.16% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.8799 | 87.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8193 | 81.93% |
| P-glycoprotein inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.8523 | 85.23% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.6559 | 65.59% |
| CYP2C9 inhibition | - | 0.6313 | 63.13% |
| CYP2C19 inhibition | - | 0.7025 | 70.25% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.8420 | 84.20% |
| CYP2C8 inhibition | - | 0.8673 | 86.73% |
| CYP inhibitory promiscuity | - | 0.8295 | 82.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8272 | 82.72% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.8711 | 87.11% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6497 | 64.97% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.5428 | 54.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | - | 0.5389 | 53.89% |
| Androgen receptor binding | - | 0.5174 | 51.74% |
| Thyroid receptor binding | + | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | + | 0.7094 | 70.94% |
| Aromatase binding | + | 0.5580 | 55.80% |
| PPAR gamma | - | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.8088 | 80.88% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 94.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.85% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.03% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.16% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.92% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.76% | 95.27% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.17% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.12% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.52% | 90.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.33% | 95.38% |
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 | 163031850 |
| LOTUS | LTS0002593 |
| wikiData | Q105288169 |