9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid
| Internal ID | 34594895-b070-499b-8263-22f4e187f291 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-10,12,15,17,23,25H,5-6,8,11,13-14,16H2,1-4H3,(H,29,30) |
| InChI Key | QVXPDENFBGGWAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H35BrO3 |
| Molecular Weight | 487.50 g/mol |
| Exact Mass | 486.17696 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d3dc6050-862f-11ee-9d6c-0bc5b175a76e.jpg "2D Structure of 9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-7H-benzo[c][1]benzoxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.6617 | 66.17% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6430 | 64.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.8263 | 82.63% |
| P-glycoprotein substrate | - | 0.6106 | 61.06% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | + | 0.5541 | 55.41% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.8587 | 85.87% |
| CYP2C9 inhibition | + | 0.5631 | 56.31% |
| CYP2C19 inhibition | - | 0.5684 | 56.84% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | - | 0.5649 | 56.49% |
| CYP2C8 inhibition | + | 0.6370 | 63.70% |
| CYP inhibitory promiscuity | - | 0.5459 | 54.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7245 | 72.45% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | - | 0.7159 | 71.59% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8609 | 86.09% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6875 | 68.75% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4888 | 48.88% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.8188 | 81.88% |
| Androgen receptor binding | + | 0.5922 | 59.22% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.7068 | 70.68% |
| Aromatase binding | + | 0.5898 | 58.98% |
| PPAR gamma | + | 0.7452 | 74.52% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6152 | 61.52% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.95% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.60% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.03% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.51% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.15% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.21% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.36% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.19% | 95.89% |
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 | 74065809 |
| LOTUS | LTS0176019 |
| wikiData | Q105228988 |