4-(Acetyloxymethyl)-1,10-diformyl-3,9-dihydroxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | ea08be5e-0a5c-4e36-beff-4bb89e616def |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-(acetyloxymethyl)-1,10-diformyl-3,9-dihydroxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C)O)C(=O)O)C=O)C=O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C)O)C(=O)O)C=O)C=O)O |
| InChI | InChI=1S/C20H14O11/c1-7-3-12(24)9(4-21)16-13(7)20(28)31-18-11(6-29-8(2)23)15(25)14(19(26)27)10(5-22)17(18)30-16/h3-5,24-25H,6H2,1-2H3,(H,26,27) |
| InChI Key | NBHCIOBDJATFTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O11 |
| Molecular Weight | 430.30 g/mol |
| Exact Mass | 430.05361126 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-(Acetyloxymethyl)-1,10-diformyl-3,9-dihydroxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5cb22310-8607-11ee-9eec-139cdb27ab0e.jpg "2D Structure of 4-(Acetyloxymethyl)-1,10-diformyl-3,9-dihydroxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9124 | 91.24% |
| Caco-2 | - | 0.6366 | 63.66% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5815 | 58.15% |
| OATP2B1 inhibitior | - | 0.7099 | 70.99% |
| OATP1B1 inhibitior | - | 0.3555 | 35.55% |
| OATP1B3 inhibitior | - | 0.3106 | 31.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4657 | 46.57% |
| P-glycoprotein inhibitior | - | 0.5901 | 59.01% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.5301 | 53.01% |
| CYP2C9 substrate | + | 0.7826 | 78.26% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.8610 | 86.10% |
| CYP2C9 inhibition | - | 0.6877 | 68.77% |
| CYP2C19 inhibition | - | 0.7574 | 75.74% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8292 | 82.92% |
| CYP2C8 inhibition | + | 0.6808 | 68.08% |
| CYP inhibitory promiscuity | - | 0.7724 | 77.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7494 | 74.94% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | + | 0.5785 | 57.85% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5224 | 52.24% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6021 | 60.21% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.8857 | 88.57% |
| Androgen receptor binding | + | 0.6882 | 68.82% |
| Thyroid receptor binding | - | 0.7569 | 75.69% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | - | 0.5784 | 57.84% |
| PPAR gamma | + | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 97.54% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.99% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.80% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.12% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.44% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.80% | 97.21% |
| CHEMBL3194 | P02766 | Transthyretin | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914058 |
| LOTUS | LTS0150886 |
| wikiData | Q105176778 |