(1,4,7-Triacetyloxy-3-methoxy-6-oxobenzo[c]chromen-9-yl) acetate
| Internal ID | 7d83709d-7a98-4f60-a8e6-58059bc28dca |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (1,4,7-triacetyloxy-3-methoxy-6-oxobenzo[c]chromen-9-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O11/c1-9(23)29-13-6-14-18-16(31-11(3)25)8-17(28-5)20(32-12(4)26)21(18)33-22(27)19(14)15(7-13)30-10(2)24/h6-8H,1-5H3 |
| InChI Key | XZZMGHIQKPHJOZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H18O11 |
| Molecular Weight | 458.40 g/mol |
| Exact Mass | 458.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1,4,7-Triacetyloxy-3-methoxy-6-oxobenzo[c]chromen-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/147-triacetyloxy-3-methoxy-6-oxobenzocchromen-9-yl-acetate.jpg "2D Structure of (1,4,7-Triacetyloxy-3-methoxy-6-oxobenzo[c]chromen-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9671 | 96.71% |
| Caco-2 | + | 0.5836 | 58.36% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5651 | 56.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9870 | 98.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7779 | 77.79% |
| P-glycoprotein inhibitior | + | 0.8112 | 81.12% |
| P-glycoprotein substrate | - | 0.8472 | 84.72% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.6428 | 64.28% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8341 | 83.41% |
| CYP2C9 inhibition | - | 0.9700 | 97.00% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9691 | 96.91% |
| CYP1A2 inhibition | + | 0.9661 | 96.61% |
| CYP2C8 inhibition | - | 0.6856 | 68.56% |
| CYP inhibitory promiscuity | - | 0.6318 | 63.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | - | 0.6587 | 65.87% |
| Skin irritation | - | 0.7938 | 79.38% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3607 | 36.07% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9384 | 93.84% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4861 | 48.61% |
| Acute Oral Toxicity (c) | II | 0.7075 | 70.75% |
| Estrogen receptor binding | + | 0.8376 | 83.76% |
| Androgen receptor binding | + | 0.6341 | 63.41% |
| Thyroid receptor binding | + | 0.5141 | 51.41% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | - | 0.4840 | 48.40% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.7063 | 70.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9588 | 95.88% |
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 | 97.86% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.14% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.71% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.63% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.23% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.64% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.23% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.03% | 94.80% |
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 | 21680745 |
| LOTUS | LTS0270033 |
| wikiData | Q105345264 |