2,4-Dichloro-1,9-dihydroxy-3-(hydroxymethyl)-10-methoxydibenzo[b,e]oxepine-6,11-dione
| Internal ID | 3098b5d2-7367-4ef3-8305-cdd67306ba4c |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 2,4-dichloro-1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione |
| SMILES (Canonical) | COC1=C(C=CC2=C1C(=O)C3=C(C(=C(C(=C3OC2=O)Cl)CO)Cl)O)O |
| SMILES (Isomeric) | COC1=C(C=CC2=C1C(=O)C3=C(C(=C(C(=C3OC2=O)Cl)CO)Cl)O)O |
| InChI | InChI=1S/C16H10Cl2O7/c1-24-14-7(20)3-2-5-8(14)12(21)9-13(22)10(17)6(4-19)11(18)15(9)25-16(5)23/h2-3,19-20,22H,4H2,1H3 |
| InChI Key | GFXFDHMUWNLGJB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H10Cl2O7 |
| Molecular Weight | 385.10 g/mol |
| Exact Mass | 383.9803580 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,4-Dichloro-1,9-dihydroxy-3-(hydroxymethyl)-10-methoxydibenzo[b,e]oxepine-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/24-dichloro-19-dihydroxy-3-hydroxymethyl-10-methoxydibenzobeoxepine-611-dione.jpg "2D Structure of 2,4-Dichloro-1,9-dihydroxy-3-(hydroxymethyl)-10-methoxydibenzo[b,e]oxepine-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | - | 0.5847 | 58.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5146 | 51.46% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.8607 | 86.07% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5912 | 59.12% |
| P-glycoprotein inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | + | 0.5732 | 57.32% |
| CYP2C9 substrate | - | 0.5690 | 56.90% |
| CYP2D6 substrate | - | 0.8616 | 86.16% |
| CYP3A4 inhibition | - | 0.7083 | 70.83% |
| CYP2C9 inhibition | + | 0.6476 | 64.76% |
| CYP2C19 inhibition | - | 0.5716 | 57.16% |
| CYP2D6 inhibition | - | 0.8352 | 83.52% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | + | 0.5227 | 52.27% |
| CYP inhibitory promiscuity | - | 0.5056 | 50.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7992 | 79.92% |
| Carcinogenicity (trinary) | Non-required | 0.5354 | 53.54% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.6471 | 64.71% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | + | 0.5582 | 55.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6132 | 61.32% |
| Micronuclear | + | 0.6366 | 63.66% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | III | 0.4177 | 41.77% |
| Estrogen receptor binding | + | 0.8612 | 86.12% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | - | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | + | 0.6918 | 69.18% |
| PPAR gamma | + | 0.9078 | 90.78% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5947 | 59.47% |
| Fish aquatic toxicity | + | 0.9785 | 97.85% |
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 | 99.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.41% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.51% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.67% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.94% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.59% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.51% | 93.99% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.12% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.75% | 90.71% |
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 | 146684054 |
| LOTUS | LTS0028106 |
| wikiData | Q105007856 |