(5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate
| Internal ID | 7de5be0e-9043-4296-8ae4-44a322628543 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3 |
| InChI Key | APGIPIWYVRPJKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H20N2O10 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.11179484 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/05f810b0-8525-11ee-b6c6-c9dfbd1e9850.jpg "2D Structure of (5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9265 | 92.65% |
| Caco-2 | - | 0.7132 | 71.32% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5763 | 57.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | + | 0.8894 | 88.94% |
| P-glycoprotein substrate | + | 0.6260 | 62.60% |
| CYP3A4 substrate | + | 0.6771 | 67.71% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.7098 | 70.98% |
| CYP2C9 inhibition | - | 0.5905 | 59.05% |
| CYP2C19 inhibition | - | 0.5520 | 55.20% |
| CYP2D6 inhibition | - | 0.7636 | 76.36% |
| CYP1A2 inhibition | - | 0.6221 | 62.21% |
| CYP2C8 inhibition | + | 0.8070 | 80.70% |
| CYP inhibitory promiscuity | - | 0.6637 | 66.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4389 | 43.89% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6540 | 65.40% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.7427 | 74.27% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.8198 | 81.98% |
| Aromatase binding | - | 0.6668 | 66.68% |
| PPAR gamma | + | 0.7366 | 73.66% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5566 | 55.66% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.29% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.15% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 94.97% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.65% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.40% | 83.82% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 93.08% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.49% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.32% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.33% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.96% | 90.20% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 83.94% | 83.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.50% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.03% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.23% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.20% | 94.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.49% | 93.40% |
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 | 13888496 |
| LOTUS | LTS0247848 |
| wikiData | Q103816314 |