(1R,9S)-4-bromo-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
| Internal ID | dca369cd-9107-48da-a4ba-1fe058dd87f3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1R,9S)-4-bromo-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-9-7-12-10(8-11(9)16)15(4)6-5-13(17-12)14(15,2)3/h7-8,13H,5-6H2,1-4H3/t13-,15-/m0/s1 |
| InChI Key | YWVHFWCHATVMON-ZFWWWQNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9S)-4-bromo-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1r9s-4-bromo-151212-tetramethyl-8-oxatricyclo721027dodeca-2735-triene.jpg "2D Structure of (1R,9S)-4-bromo-1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9198 | 91.98% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5880 | 58.80% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6861 | 68.61% |
| P-glycoprotein inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein substrate | - | 0.8936 | 89.36% |
| CYP3A4 substrate | + | 0.5055 | 50.55% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | + | 0.3869 | 38.69% |
| CYP3A4 inhibition | - | 0.8683 | 86.83% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | + | 0.5150 | 51.50% |
| CYP2C8 inhibition | - | 0.7378 | 73.78% |
| CYP inhibitory promiscuity | - | 0.5238 | 52.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6933 | 69.33% |
| Carcinogenicity (trinary) | Non-required | 0.5649 | 56.49% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.5220 | 52.20% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4802 | 48.02% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6356 | 63.56% |
| skin sensitisation | - | 0.6107 | 61.07% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7799 | 77.99% |
| Acute Oral Toxicity (c) | III | 0.5524 | 55.24% |
| Estrogen receptor binding | - | 0.5154 | 51.54% |
| Androgen receptor binding | + | 0.5306 | 53.06% |
| Thyroid receptor binding | + | 0.6822 | 68.22% |
| Glucocorticoid receptor binding | - | 0.7643 | 76.43% |
| Aromatase binding | - | 0.7237 | 72.37% |
| PPAR gamma | + | 0.5683 | 56.83% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 | 93.45% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.03% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.82% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.68% | 90.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.46% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.68% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.93% | 92.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.11% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.03% | 89.62% |
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 | 11369910 |
| LOTUS | LTS0055300 |
| wikiData | Q105367378 |