Methyl 3-hydroxy-9-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
| Internal ID | e239913b-860d-49f1-99e0-29c5beecb1dd |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 3-hydroxy-9-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)OC |
| InChI | InChI=1S/C19H18O7/c1-8-6-11(23-4)7-12-13(8)19(22)26-17-10(3)15(20)14(18(21)24-5)9(2)16(17)25-12/h6-7,20H,1-5H3 |
| InChI Key | VPFBSYXAIIOBKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 3-hydroxy-9-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-hydroxy-9-methoxy-147-trimethyl-6-oxobenzob14benzodioxepine-2-carboxylate.jpg "2D Structure of Methyl 3-hydroxy-9-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.8407 | 84.07% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6437 | 64.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4302 | 43.02% |
| OATP1B3 inhibitior | - | 0.2993 | 29.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5359 | 53.59% |
| P-glycoprotein inhibitior | - | 0.6435 | 64.35% |
| P-glycoprotein substrate | - | 0.8903 | 89.03% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9781 | 97.81% |
| CYP2C19 inhibition | - | 0.9554 | 95.54% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | + | 0.6124 | 61.24% |
| CYP inhibitory promiscuity | - | 0.8847 | 88.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.4700 | 47.00% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.8199 | 81.99% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | II | 0.7433 | 74.33% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.5953 | 59.53% |
| Thyroid receptor binding | - | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.6693 | 66.93% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 98.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.60% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.19% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.76% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.80% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.71% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.69% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.72% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163037089 |
| LOTUS | LTS0275596 |
| wikiData | Q105290743 |