4,10-Dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one
| Internal ID | 722f9db4-4b3a-4d30-be32-3f5e486c5e04 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4,10-dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21Br2ClO/c1-9-7-10(16)13(2,3)15(12(9)19)6-5-14(4,18)11(17)8-15/h7,9,11H,5-6,8H2,1-4H3 |
| InChI Key | HMWLZIQJSYGFHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21Br2ClO |
| Molecular Weight | 412.59 g/mol |
| Exact Mass | 411.96272 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,10-Dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/410-dibromo-9-chloro-2559-tetramethylspiro55undec-3-en-1-one.jpg "2D Structure of 4,10-Dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7131 | 71.31% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5645 | 56.45% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6580 | 65.80% |
| P-glycoprotein inhibitior | - | 0.9313 | 93.13% |
| P-glycoprotein substrate | - | 0.8014 | 80.14% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.7876 | 78.76% |
| CYP2D6 substrate | - | 0.8153 | 81.53% |
| CYP3A4 inhibition | - | 0.9174 | 91.74% |
| CYP2C9 inhibition | - | 0.6774 | 67.74% |
| CYP2C19 inhibition | - | 0.7123 | 71.23% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.8552 | 85.52% |
| CYP2C8 inhibition | - | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | - | 0.7706 | 77.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7972 | 79.72% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9511 | 95.11% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4297 | 42.97% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | + | 0.6965 | 69.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6280 | 62.80% |
| Acute Oral Toxicity (c) | III | 0.5886 | 58.86% |
| Estrogen receptor binding | - | 0.7176 | 71.76% |
| Androgen receptor binding | - | 0.5785 | 57.85% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.5147 | 51.47% |
| Aromatase binding | - | 0.5867 | 58.67% |
| PPAR gamma | - | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.6995 | 69.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.22% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.77% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.52% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.40% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53462611 |
| LOTUS | LTS0083493 |
| wikiData | Q104168012 |