(2S,5R,10S)-7-Bromo-2,5,8,10-tetramethyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepine
| Internal ID | 04cf4ed0-0dba-4e4b-af98-a3003712856b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1R,9S,12S)-4-bromo-1,5,9,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-9-7-13-11(8-12(9)16)14(3)5-6-15(4,17-13)10(14)2/h7-8,10H,5-6H2,1-4H3/t10-,14+,15-/m0/s1 |
| InChI Key | KUYRIOUUTKXVSM-VQISRLSMSA-N |
| Popularity | 3 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 | 4.90 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| C17133 |
| (2S,5R,10S)-7-Bromo-2,5,8,10-tetramethyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9067 | 90.67% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6542 | 65.42% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein substrate | - | 0.8889 | 88.89% |
| CYP3A4 substrate | + | 0.5175 | 51.75% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3858 | 38.58% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | + | 0.5062 | 50.62% |
| CYP2C19 inhibition | - | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | + | 0.5575 | 55.75% |
| CYP2C8 inhibition | - | 0.7129 | 71.29% |
| CYP inhibitory promiscuity | - | 0.5227 | 52.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6752 | 67.52% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.6623 | 66.23% |
| Skin irritation | - | 0.6338 | 63.38% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5198 | 51.98% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5397 | 53.97% |
| skin sensitisation | - | 0.6456 | 64.56% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7964 | 79.64% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | - | 0.6577 | 65.77% |
| Androgen receptor binding | - | 0.4902 | 49.02% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | - | 0.6576 | 65.76% |
| Aromatase binding | - | 0.6146 | 61.46% |
| PPAR gamma | - | 0.4912 | 49.12% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 96.02% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 93.67% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.61% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.20% | 89.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.97% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.70% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.76% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.26% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.91% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.08% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14239672 |
| LOTUS | LTS0273693 |
| wikiData | Q105146409 |