10-Bromo-9-chloro-1,4,5,9-tetramethylspiro[5.5]undeca-1,4-diene
| Internal ID | 41f3a231-a354-480a-b4d0-e664236533f3 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | 10-bromo-9-chloro-1,4,5,9-tetramethylspiro[5.5]undeca-1,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22BrCl/c1-10-5-6-11(2)15(12(10)3)8-7-14(4,17)13(16)9-15/h6,13H,5,7-9H2,1-4H3 |
| InChI Key | YHOUJXQBZHXTHW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22BrCl |
| Molecular Weight | 317.69 g/mol |
| Exact Mass | 316.05934 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10-Bromo-9-chloro-1,4,5,9-tetramethylspiro[5.5]undeca-1,4-diene](https://plantaedb.com/storage/docs/compounds/2023/11/10-bromo-9-chloro-1459-tetramethylspiro55undeca-14-diene.jpg "2D Structure of 10-Bromo-9-chloro-1,4,5,9-tetramethylspiro[5.5]undeca-1,4-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8888 | 88.88% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.7171 | 71.71% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.8792 | 87.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6842 | 68.42% |
| P-glycoprotein inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein substrate | - | 0.9051 | 90.51% |
| CYP3A4 substrate | + | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8232 | 82.32% |
| CYP2C9 inhibition | - | 0.7030 | 70.30% |
| CYP2C19 inhibition | - | 0.6723 | 67.23% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.8839 | 88.39% |
| CYP inhibitory promiscuity | - | 0.5665 | 56.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7532 | 75.32% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | - | 0.8706 | 87.06% |
| Skin irritation | - | 0.6939 | 69.39% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6937 | 69.37% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.6540 | 65.40% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6424 | 64.24% |
| Nephrotoxicity | + | 0.7863 | 78.63% |
| Acute Oral Toxicity (c) | III | 0.6536 | 65.36% |
| Estrogen receptor binding | - | 0.8018 | 80.18% |
| Androgen receptor binding | - | 0.6608 | 66.08% |
| Thyroid receptor binding | + | 0.6132 | 61.32% |
| Glucocorticoid receptor binding | - | 0.5710 | 57.10% |
| Aromatase binding | - | 0.6542 | 65.42% |
| PPAR gamma | - | 0.4870 | 48.70% |
| Honey bee toxicity | - | 0.7359 | 73.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| 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 | 90.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.86% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.74% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.06% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163115725 |
| LOTUS | LTS0059574 |
| wikiData | Q105348537 |