2,8-Dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde
| Internal ID | 47d9c218-1995-4062-8326-17a4729d5f4e |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,8-dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12Cl2O7/c1-6-10-16(9(5-22)13(23)11(6)19)26-17-8(4-21)12(20)14(25-3)7(2)15(17)27-18(10)24/h4-5,23H,1-3H3 |
| InChI Key | JHWGPZNTALJDRQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12Cl2O7 |
| Molecular Weight | 411.20 g/mol |
| Exact Mass | 409.9960081 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,8-Dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/28-dichloro-9-hydroxy-3-methoxy-47-dimethyl-6-oxobenzob14benzodioxepine-110-dicarbaldehyde.jpg "2D Structure of 2,8-Dichloro-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1,10-dicarbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.7635 | 76.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4488 | 44.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3736 | 37.36% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8000 | 80.00% |
| P-glycoprotein inhibitior | - | 0.6616 | 66.16% |
| P-glycoprotein substrate | - | 0.9302 | 93.02% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | + | 0.5281 | 52.81% |
| CYP inhibitory promiscuity | - | 0.8105 | 81.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.5319 | 53.19% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5649 | 56.49% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5455 | 54.55% |
| Acute Oral Toxicity (c) | II | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.8681 | 86.81% |
| Androgen receptor binding | - | 0.6081 | 60.81% |
| Thyroid receptor binding | - | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | + | 0.6933 | 69.33% |
| Aromatase binding | + | 0.5868 | 58.68% |
| PPAR gamma | + | 0.7856 | 78.56% |
| Honey bee toxicity | - | 0.8796 | 87.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.67% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.34% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.09% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.74% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.52% | 80.78% |
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 | 14825964 |
| LOTUS | LTS0148182 |
| wikiData | Q105128523 |