Methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate
| Internal ID | 72ace162-48ab-451b-b1ea-67aad8a6fc01 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate |
| SMILES (Canonical) | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C(=O)OC |
| SMILES (Isomeric) | CC1=C2C(=C(C(=C1Cl)O)C=O)OC3=C(C(=C(C(=C3OC2=O)C)OC)Cl)C(=O)OC |
| InChI | InChI=1S/C19H14Cl2O8/c1-6-9-16(8(5-22)13(23)11(6)20)28-17-10(18(24)27-4)12(21)14(26-3)7(2)15(17)29-19(9)25/h5,23H,1-4H3 |
| InChI Key | XPCHTQNLZKWIGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14Cl2O8 |
| Molecular Weight | 441.20 g/mol |
| Exact Mass | 440.0065728 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/53b8e320-7fcd-11ee-8911-5774281b46ce.jpg "2D Structure of Methyl 2,8-dichloro-10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.6784 | 67.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4488 | 44.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4912 | 49.12% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6465 | 64.65% |
| P-glycoprotein inhibitior | - | 0.5766 | 57.66% |
| P-glycoprotein substrate | - | 0.8625 | 86.25% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| 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 | + | 0.6897 | 68.97% |
| CYP inhibitory promiscuity | - | 0.8105 | 81.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.4779 | 47.79% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6066 | 60.66% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | II | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.8380 | 83.80% |
| Androgen receptor binding | - | 0.6065 | 60.65% |
| Thyroid receptor binding | + | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | + | 0.6993 | 69.93% |
| Aromatase binding | + | 0.5264 | 52.64% |
| PPAR gamma | + | 0.7622 | 76.22% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 97.82% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.08% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.54% | 95.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.44% | 86.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.54% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.11% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.97% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.87% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.10% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14825965 |
| LOTUS | LTS0028272 |
| wikiData | Q105338147 |