N-(3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl)hexa-2,4-dienamide
| Internal ID | 3c9c8a49-ac86-4458-becf-f81851a8d823 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-(3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl)hexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34N4O4/c1-7-8-9-12-17(26)23-16-11-10-13-22-19(27)15(4)24(5)21(29)18(14(2)3)25(6)20(16)28/h7-9,12,14-16,18H,10-11,13H2,1-6H3,(H,22,27)(H,23,26) |
| InChI Key | YDMIIJJQQVACFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34N4O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.25800558 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7658 | 76.58% |
| Caco-2 | - | 0.5741 | 57.41% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.3654 | 36.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6555 | 65.55% |
| P-glycoprotein inhibitior | - | 0.4503 | 45.03% |
| P-glycoprotein substrate | + | 0.5849 | 58.49% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 0.8303 | 83.03% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.8078 | 80.78% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.8870 | 88.70% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | - | 0.8443 | 84.43% |
| CYP inhibitory promiscuity | - | 0.9719 | 97.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7998 | 79.98% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7756 | 77.56% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.5753 | 57.53% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | - | 0.5583 | 55.83% |
| Aromatase binding | - | 0.5776 | 57.76% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8120 | 81.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.72% | 93.67% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 92.45% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.35% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.08% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.13% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.80% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.96% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.80% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.88% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.84% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.84% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.72% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.41% | 91.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.17% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.92% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.13% | 96.33% |
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 | 75221149 |
| LOTUS | LTS0265058 |
| wikiData | Q104201592 |