1,8-Dibromo-5,7-dihydrodibenzo[c,e]oxepine-2,3,9,10-tetraol
| Internal ID | 67afa48a-b0d8-4100-b8a9-bb3a95724f49 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 4,11-dibromo-5,7-dihydrobenzo[d][2]benzoxepine-2,3,9,10-tetrol |
| SMILES (Canonical) | C1C2=CC(=C(C(=C2C3=CC(=C(C(=C3CO1)Br)O)O)Br)O)O |
| SMILES (Isomeric) | C1C2=CC(=C(C(=C2C3=CC(=C(C(=C3CO1)Br)O)O)Br)O)O |
| InChI | InChI=1S/C14H10Br2O5/c15-11-7-4-21-3-5-1-8(17)14(20)12(16)10(5)6(7)2-9(18)13(11)19/h1-2,17-20H,3-4H2 |
| InChI Key | ZRGSUBOWCSFYON-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H10Br2O5 |
| Molecular Weight | 418.03 g/mol |
| Exact Mass | 417.88745 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 1,8-dibromo-5,7-dihydrodibenzo[c,e]oxepine-2,3,9,10-tetraol |
![2D Structure of 1,8-Dibromo-5,7-dihydrodibenzo[c,e]oxepine-2,3,9,10-tetraol](https://plantaedb.com/storage/docs/compounds/2023/11/18-dibromo-57-dihydrodibenzoceoxepine-23910-tetraol.jpg "2D Structure of 1,8-Dibromo-5,7-dihydrodibenzo[c,e]oxepine-2,3,9,10-tetraol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9221 | 92.21% |
| Caco-2 | - | 0.5531 | 55.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4653 | 46.53% |
| OATP2B1 inhibitior | - | 0.5627 | 56.27% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7055 | 70.55% |
| P-glycoprotein inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein substrate | - | 0.8990 | 89.90% |
| CYP3A4 substrate | - | 0.5607 | 56.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6921 | 69.21% |
| CYP3A4 inhibition | - | 0.5977 | 59.77% |
| CYP2C9 inhibition | + | 0.6255 | 62.55% |
| CYP2C19 inhibition | - | 0.5626 | 56.26% |
| CYP2D6 inhibition | - | 0.7084 | 70.84% |
| CYP1A2 inhibition | + | 0.6208 | 62.08% |
| CYP2C8 inhibition | - | 0.6383 | 63.83% |
| CYP inhibitory promiscuity | + | 0.5757 | 57.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8188 | 81.88% |
| Carcinogenicity (trinary) | Non-required | 0.3997 | 39.97% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | + | 0.9510 | 95.10% |
| Skin irritation | - | 0.6546 | 65.46% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5600 | 56.00% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7495 | 74.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7411 | 74.11% |
| Acute Oral Toxicity (c) | III | 0.4107 | 41.07% |
| Estrogen receptor binding | + | 0.6601 | 66.01% |
| Androgen receptor binding | + | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.5517 | 55.17% |
| PPAR gamma | + | 0.7224 | 72.24% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 99.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.66% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.65% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.53% | 91.79% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.66% | 98.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.23% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.28% | 85.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.11% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.66% | 99.15% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.99% | 96.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.70% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.07% | 98.21% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 80.93% | 97.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.37% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24761045 |
| LOTUS | LTS0060328 |
| wikiData | Q105381967 |