(3-Acetyloxy-10-formyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate
| Internal ID | e2ea96fd-32fe-48ef-a1ad-08879abd74a9 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-acetyloxy-10-formyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C(C=C3O2)OC(=O)C)OC(=O)C)C)C=O)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(C(=C(C=C3O2)OC(=O)C)OC(=O)C)C)C=O)OC |
| InChI | InChI=1S/C21H18O9/c1-9-6-14(26-5)13(8-22)20-17(9)21(25)30-19-10(2)18(28-12(4)24)15(27-11(3)23)7-16(19)29-20/h6-8H,1-5H3 |
| InChI Key | JJMKIKXKZGKPND-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H18O9 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (3-acetyloxy-10-ormyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate |
![2D Structure of (3-Acetyloxy-10-formyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-10-formyl-9-methoxy-47-dimethyl-6-oxobenzob14benzodioxepin-2-yl-acetate.jpg "2D Structure of (3-Acetyloxy-10-formyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.7076 | 70.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5615 | 56.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7854 | 78.54% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | + | 0.6936 | 69.36% |
| P-glycoprotein substrate | - | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 0.7754 | 77.54% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.6402 | 64.02% |
| CYP2C9 inhibition | - | 0.9735 | 97.35% |
| CYP2C19 inhibition | - | 0.9089 | 90.89% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | + | 0.5397 | 53.97% |
| CYP2C8 inhibition | + | 0.6335 | 63.35% |
| CYP inhibitory promiscuity | - | 0.6963 | 69.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4880 | 48.80% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | + | 0.5593 | 55.93% |
| Skin irritation | - | 0.7910 | 79.10% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5342 | 53.42% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8885 | 88.85% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4734 | 47.34% |
| Acute Oral Toxicity (c) | II | 0.6690 | 66.90% |
| Estrogen receptor binding | + | 0.8553 | 85.53% |
| Androgen receptor binding | + | 0.5851 | 58.51% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | - | 0.5342 | 53.42% |
| PPAR gamma | + | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 98.30% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.30% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.28% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.16% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.72% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.36% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.98% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.40% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.10% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
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 | 71816452 |
| LOTUS | LTS0234099 |
| wikiData | Q104169606 |