9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid
| Internal ID | a2027605-1cc2-4842-b3f2-38ec43f7fb69 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C(CC=C2C1CC3=C(C=CC(=C3)C(=O)O)OC2)Br)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC1(C(CC=C2C1CC3=C(C=CC(=C3)C(=O)O)OC2)Br)C)C)C |
| 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/h7,9-12,15,23,25H,5-6,8,13-14,16-17H2,1-4H3,(H,29,30) |
| InChI Key | UWOQPCLHJDMFFV-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 | 7.40 |
| Atomic LogP (AlogP) | 7.51 |
| 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-6H-benzo[c][1]benzoxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/83c24980-8657-11ee-9332-05c31363298b.jpg "2D Structure of 9-bromo-10-(4,8-dimethylnona-3,7-dienyl)-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.6515 | 65.15% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7438 | 74.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9884 | 98.84% |
| P-glycoprotein inhibitior | + | 0.8511 | 85.11% |
| P-glycoprotein substrate | - | 0.5429 | 54.29% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 0.8199 | 81.99% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8452 | 84.52% |
| CYP2C9 inhibition | + | 0.5689 | 56.89% |
| CYP2C19 inhibition | - | 0.5053 | 50.53% |
| CYP2D6 inhibition | - | 0.8261 | 82.61% |
| CYP1A2 inhibition | + | 0.5547 | 55.47% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5230 | 52.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7633 | 76.33% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8602 | 86.02% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6088 | 60.88% |
| skin sensitisation | - | 0.7097 | 70.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6521 | 65.21% |
| Acute Oral Toxicity (c) | III | 0.5515 | 55.15% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.7435 | 74.35% |
| Aromatase binding | + | 0.6177 | 61.77% |
| PPAR gamma | + | 0.7323 | 73.23% |
| Honey bee toxicity | - | 0.8015 | 80.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 | 97.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.85% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.92% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.53% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.94% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.39% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.95% | 92.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.65% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.15% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.61% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74065808 |
| LOTUS | LTS0068292 |
| wikiData | Q105280478 |