7-Amino-2,4-dimethyl-2-(2-oxopropyl)benzo[e][1]benzofuran-1,6,9-trione
| Internal ID | ff5c5299-8755-4386-b01c-68667fa7ef71 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 7-amino-2,4-dimethyl-2-(2-oxopropyl)benzo[e][1]benzofuran-1,6,9-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H15NO5/c1-7-4-9-12(11(20)5-10(18)14(9)21)13-15(7)23-17(3,16(13)22)6-8(2)19/h4-5H,6,18H2,1-3H3 |
| InChI Key | FFXSZPYLDUQMNY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H15NO5 |
| Molecular Weight | 313.30 g/mol |
| Exact Mass | 313.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Amino-2,4-dimethyl-2-(2-oxopropyl)benzo[e][1]benzofuran-1,6,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/7-amino-24-dimethyl-2-2-oxopropylbenzoe1benzofuran-169-trione.jpg "2D Structure of 7-Amino-2,4-dimethyl-2-(2-oxopropyl)benzo[e][1]benzofuran-1,6,9-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6515 | 65.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7455 | 74.55% |
| P-glycoprotein substrate | - | 0.7405 | 74.05% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | + | 0.6578 | 65.78% |
| CYP2C9 inhibition | - | 0.5621 | 56.21% |
| CYP2C19 inhibition | + | 0.5568 | 55.68% |
| CYP2D6 inhibition | - | 0.8334 | 83.34% |
| CYP1A2 inhibition | + | 0.5511 | 55.11% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | + | 0.8754 | 87.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.3539 | 35.39% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7670 | 76.70% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4930 | 49.30% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6605 | 66.05% |
| skin sensitisation | - | 0.7701 | 77.01% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.8189 | 81.89% |
| Androgen receptor binding | + | 0.6710 | 67.10% |
| Thyroid receptor binding | - | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | + | 0.6818 | 68.18% |
| Aromatase binding | + | 0.6144 | 61.44% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9415 | 94.15% |
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 | 97.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.09% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.08% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.02% | 95.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.35% | 97.28% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.06% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.80% | 93.18% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.76% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.43% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.41% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.39% | 96.67% |
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 | 155553958 |
| LOTUS | LTS0021442 |
| wikiData | Q103818973 |