3-(4-amino-6-methyl-2-oxo-1H-pyridin-3-yl)-11-hydroxy-6,14-dimethyl-1,7-diazacyclotetradec-9-ene-2,5,8-trione
| Internal ID | f6c296e1-d6ab-494f-9f65-d06b453c687a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 3-(4-amino-6-methyl-2-oxo-1H-pyridin-3-yl)-11-hydroxy-6,14-dimethyl-1,7-diazacyclotetradec-9-ene-2,5,8-trione |
| SMILES (Canonical) | CC1CCC(C=CC(=O)NC(C(=O)CC(C(=O)N1)C2=C(C=C(NC2=O)C)N)C)O |
| SMILES (Isomeric) | CC1CCC(C=CC(=O)NC(C(=O)CC(C(=O)N1)C2=C(C=C(NC2=O)C)N)C)O |
| InChI | InChI=1S/C20H28N4O5/c1-10-4-5-13(25)6-7-17(27)24-12(3)16(26)9-14(19(28)22-10)18-15(21)8-11(2)23-20(18)29/h6-8,10,12-14,25H,4-5,9H2,1-3H3,(H,22,28)(H,24,27)(H3,21,23,29) |
| InChI Key | XZOYKSWUMHBJPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N4O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.20597001 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | - | 0.8504 | 85.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4692 | 46.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9180 | 91.80% |
| BSEP inhibitior | + | 0.7100 | 71.00% |
| P-glycoprotein inhibitior | - | 0.6847 | 68.47% |
| P-glycoprotein substrate | + | 0.5075 | 50.75% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | - | 0.6157 | 61.57% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | + | 0.5160 | 51.60% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.7613 | 76.13% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.6450 | 64.50% |
| CYP inhibitory promiscuity | - | 0.7949 | 79.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6065 | 60.65% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9951 | 99.51% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5984 | 59.84% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.6735 | 67.35% |
| Androgen receptor binding | + | 0.6675 | 66.75% |
| Thyroid receptor binding | - | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.7038 | 70.38% |
| Aromatase binding | - | 0.6253 | 62.53% |
| PPAR gamma | + | 0.5995 | 59.95% |
| Honey bee toxicity | - | 0.8255 | 82.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4792 | 47.92% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.27% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.40% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.59% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.92% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.55% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.13% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.08% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.78% | 92.68% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.18% | 95.56% |
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 | 162815829 |
| LOTUS | LTS0256735 |
| wikiData | Q104201488 |