2,8-Dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
| Internal ID | ef9ecb86-adcd-41c9-97e1-1b52c256f3ce |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12Cl2O6/c1-5-9-16(8(4-20)13(22)10(5)18)24-14-6(2)11(19)12(21)7(3)15(14)25-17(9)23/h4,21-22H,1-3H3 |
| InChI Key | PNQBQYZRSVAYKB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12Cl2O6 |
| Molecular Weight | 383.20 g/mol |
| Exact Mass | 382.0010935 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,8-Dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/28-dichloro-39-dihydroxy-147-trimethyl-6-oxobenzob14benzodioxepine-10-carbaldehyde.jpg "2D Structure of 2,8-Dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | + | 0.7199 | 71.99% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5515 | 55.15% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | - | 0.5000 | 50.00% |
| OATP1B3 inhibitior | - | 0.5559 | 55.59% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6039 | 60.39% |
| P-glycoprotein inhibitior | - | 0.8575 | 85.75% |
| P-glycoprotein substrate | - | 0.9580 | 95.80% |
| CYP3A4 substrate | + | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 0.5736 | 57.36% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.5991 | 59.91% |
| CYP2C19 inhibition | - | 0.8321 | 83.21% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.7704 | 77.04% |
| CYP2C8 inhibition | - | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.8429 | 84.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Danger | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | + | 0.6866 | 68.66% |
| Skin irritation | - | 0.6324 | 63.24% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6053 | 60.53% |
| Micronuclear | + | 0.7574 | 75.74% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8248 | 82.48% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | II | 0.3606 | 36.06% |
| Estrogen receptor binding | + | 0.9025 | 90.25% |
| Androgen receptor binding | - | 0.4925 | 49.25% |
| Thyroid receptor binding | + | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | + | 0.8003 | 80.03% |
| Aromatase binding | + | 0.5452 | 54.52% |
| PPAR gamma | + | 0.8275 | 82.75% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.91% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.58% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.02% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162952176 |
| LOTUS | LTS0195819 |
| wikiData | Q105212112 |