(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-methoxyphenoxy)-4-methoxybenzoate
| Internal ID | dd560c4d-30f0-4c4e-9529-0b13af62f77e |
| 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-methoxyphenoxy)-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H22N2O10/c1-29-25(32)18-11-17-14-38-9-8-21(24(17)30(18)27(34)26(29)33)40-28(35)16-5-7-20(37-3)23(12-16)39-22-10-15(13-31)4-6-19(22)36-2/h4-14,21,24H,1-3H3 |
| InChI Key | KYKYRYZPDMZPHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H22N2O10 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.12744490 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 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-methoxyphenoxy)-4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/391e5de0-805d-11ee-9cee-ff384456be83.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-methoxyphenoxy)-4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | - | 0.6509 | 65.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5734 | 57.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9166 | 91.66% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.9343 | 93.43% |
| P-glycoprotein substrate | + | 0.6097 | 60.97% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8261 | 82.61% |
| CYP3A4 inhibition | + | 0.5716 | 57.16% |
| CYP2C9 inhibition | - | 0.6325 | 63.25% |
| CYP2C19 inhibition | - | 0.5262 | 52.62% |
| CYP2D6 inhibition | - | 0.8487 | 84.87% |
| CYP1A2 inhibition | - | 0.6034 | 60.34% |
| CYP2C8 inhibition | + | 0.7730 | 77.30% |
| CYP inhibitory promiscuity | + | 0.5344 | 53.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4222 | 42.22% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7378 | 73.78% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6533 | 65.33% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.6889 | 68.89% |
| Thyroid receptor binding | + | 0.7126 | 71.26% |
| Glucocorticoid receptor binding | + | 0.8401 | 84.01% |
| Aromatase binding | - | 0.5584 | 55.84% |
| PPAR gamma | + | 0.7486 | 74.86% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5082 | 50.82% |
| Fish aquatic toxicity | + | 0.9568 | 95.68% |
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 | 97.45% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.93% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.87% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.02% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.02% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.81% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.59% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.92% | 80.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.70% | 91.07% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.88% | 87.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.21% | 90.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.97% | 91.49% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.35% | 98.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.23% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
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 | 10280674 |
| LOTUS | LTS0247319 |
| wikiData | Q104170707 |