(2R,5R,7S,8S)-7-bromo-8-chloro-8-methyl-4-methylidene-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]decane
| Internal ID | e884a203-8230-477d-b61d-bc1f228b9a19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (2R,5R,7S,8S)-7-bromo-8-chloro-8-methyl-4-methylidene-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]decane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22BrClO/c1-10(2)7-12-8-11(3)15(18-12)6-5-14(4,17)13(16)9-15/h7,12-13H,3,5-6,8-9H2,1-2,4H3/t12-,13-,14-,15+/m0/s1 |
| InChI Key | ABDRCZBRWYOHQL-ZQDZILKHSA-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) | 9.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,5R,7S,8S)-7-bromo-8-chloro-8-methyl-4-methylidene-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]decane](https://plantaedb.com/storage/docs/compounds/2023/11/2r5r7s8s-7-bromo-8-chloro-8-methyl-4-methylidene-2-2-methylprop-1-enyl-1-oxaspiro45decane.jpg "2D Structure of (2R,5R,7S,8S)-7-bromo-8-chloro-8-methyl-4-methylidene-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]decane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6238 | 62.38% |
| Blood Brain Barrier | + | 0.8021 | 80.21% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5805 | 58.05% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein substrate | - | 0.8070 | 80.70% |
| CYP3A4 substrate | + | 0.6029 | 60.29% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7632 | 76.32% |
| CYP3A4 inhibition | - | 0.7486 | 74.86% |
| CYP2C9 inhibition | - | 0.6161 | 61.61% |
| CYP2C19 inhibition | - | 0.5393 | 53.93% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.6187 | 61.87% |
| CYP2C8 inhibition | - | 0.8456 | 84.56% |
| CYP inhibitory promiscuity | - | 0.5913 | 59.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7345 | 73.45% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | - | 0.9588 | 95.88% |
| Eye irritation | - | 0.8026 | 80.26% |
| Skin irritation | - | 0.6110 | 61.10% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5972 | 59.72% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5295 | 52.95% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7699 | 76.99% |
| Acute Oral Toxicity (c) | III | 0.6251 | 62.51% |
| Estrogen receptor binding | + | 0.5437 | 54.37% |
| Androgen receptor binding | - | 0.6955 | 69.55% |
| Thyroid receptor binding | + | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.6097 | 60.97% |
| Aromatase binding | - | 0.5373 | 53.73% |
| PPAR gamma | - | 0.6611 | 66.11% |
| Honey bee toxicity | - | 0.5778 | 57.78% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 96.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.23% | 96.61% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.41% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.19% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.78% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.46% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.50% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.24% | 92.88% |
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 | 102482904 |
| LOTUS | LTS0102220 |
| wikiData | Q104908547 |