Bromoether A
| Internal ID | dda3bedd-f54f-412e-9724-214ad0019579 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| SMILES (Canonical) | CC1C2(CCC1(OC3=C2C=C(C(=C3)C)Br)CBr)C |
| SMILES (Isomeric) | CC1C2(CCC1(OC3=C2C=C(C(=C3)C)Br)CBr)C |
| InChI | InChI=1S/C15H18Br2O/c1-9-6-13-11(7-12(9)17)14(3)4-5-15(8-16,18-13)10(14)2/h6-7,10H,4-5,8H2,1-3H3 |
| InChI Key | AWQMSPLOQAUGPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18Br2O |
| Molecular Weight | 374.11 g/mol |
| Exact Mass | 373.97039 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-triene |
| 4-bromo-9-(bromomethyl)-1,5,12-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| RefChem:121588 |
| BROMOETHER A (AN) |
| NSC288035 |
| NSC-288035 |
| 7-bromo-2-(bromomethyl)-5,8,10-trimethyl-2,3,4,5-tetrahydro-2,5-methanobenzo[b]oxepine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8787 | 87.87% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4662 | 46.62% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6510 | 65.10% |
| P-glycoprotein inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein substrate | - | 0.8330 | 83.30% |
| CYP3A4 substrate | + | 0.5165 | 51.65% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | + | 0.3831 | 38.31% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | + | 0.5116 | 51.16% |
| CYP2C19 inhibition | - | 0.6028 | 60.28% |
| CYP2D6 inhibition | - | 0.8352 | 83.52% |
| CYP1A2 inhibition | - | 0.5601 | 56.01% |
| CYP2C8 inhibition | - | 0.6392 | 63.92% |
| CYP inhibitory promiscuity | - | 0.5148 | 51.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7133 | 71.33% |
| Carcinogenicity (trinary) | Non-required | 0.6382 | 63.82% |
| Eye corrosion | - | 0.9687 | 96.87% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5502 | 55.02% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7251 | 72.51% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8378 | 83.78% |
| Acute Oral Toxicity (c) | III | 0.4806 | 48.06% |
| Estrogen receptor binding | - | 0.6224 | 62.24% |
| Androgen receptor binding | + | 0.5598 | 55.98% |
| Thyroid receptor binding | + | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | - | 0.5688 | 56.88% |
| Aromatase binding | - | 0.6139 | 61.39% |
| PPAR gamma | - | 0.5076 | 50.76% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.01% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.73% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.18% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.55% | 89.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.19% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.50% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 82.73% | 89.76% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.24% | 90.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.15% | 90.24% |
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 | 324096 |
| LOTUS | LTS0233076 |
| wikiData | Q104920220 |