CID 163063846
| Internal ID | 398f3acb-d5b7-49c9-87c8-f78177ebe898 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | N-(2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24N4O4/c1-15(30)26-20-13-16-14-29(21-10-5-3-7-17(16)21)24(32)18-8-2-4-9-19(18)27-23(31)22-11-6-12-28(22)25(20)33/h2-5,7-10,14,20,22H,6,11-13H2,1H3,(H,26,30)(H,27,31) |
| InChI Key | YFQDVXKEMBYFSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24N4O4 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17975526 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9419 | 94.19% |
| Caco-2 | - | 0.7594 | 75.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7069 | 70.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7221 | 72.21% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.7471 | 74.71% |
| CYP3A4 substrate | + | 0.7101 | 71.01% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.5172 | 51.72% |
| CYP2C9 inhibition | - | 0.5382 | 53.82% |
| CYP2C19 inhibition | - | 0.5821 | 58.21% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.8052 | 80.52% |
| CYP2C8 inhibition | - | 0.6492 | 64.92% |
| CYP inhibitory promiscuity | + | 0.7017 | 70.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9941 | 99.41% |
| Skin irritation | - | 0.8231 | 82.31% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6907 | 69.07% |
| skin sensitisation | - | 0.9226 | 92.26% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | - | 0.5059 | 50.59% |
| Androgen receptor binding | + | 0.5973 | 59.73% |
| Thyroid receptor binding | - | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.6373 | 63.73% |
| Aromatase binding | - | 0.5848 | 58.48% |
| PPAR gamma | + | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.79% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.01% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.11% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.02% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.04% | 90.08% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.11% | 95.62% |
| CHEMBL4531 | P17931 | Galectin-3 | 87.93% | 96.90% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.71% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.24% | 97.64% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.27% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.11% | 95.83% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.03% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.32% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.50% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.11% | 80.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.11% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063846 |
| LOTUS | LTS0117286 |
| wikiData | Q104201648 |