CID 78298111
| Internal ID | c3a1b0e8-51fe-46a5-b20c-29462b3ebf1f |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H78N6O5/c1-3-38-22-16-17-27-44(56-38)33-36-24-25-39-41(45(28-19-21-35(2)55-45)49-43(48-44)51(36)39)42(53)54-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40-47-30-20-31-50(40)34-37(52)26-29-46/h16,22,35-39,41,52H,3-15,17-21,23-34,46H2,1-2H3,(H,48,49) |
| InChI Key | YHYVJJARSAEFQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78N6O5 |
| Molecular Weight | 783.10 g/mol |
| Exact Mass | 782.60336961 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.74 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9180 | 91.80% |
| Caco-2 | - | 0.8422 | 84.22% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6416 | 64.16% |
| OATP2B1 inhibitior | - | 0.5769 | 57.69% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8655 | 86.55% |
| P-glycoprotein inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein substrate | + | 0.8148 | 81.48% |
| CYP3A4 substrate | + | 0.7370 | 73.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8118 | 81.18% |
| CYP3A4 inhibition | - | 0.6169 | 61.69% |
| CYP2C9 inhibition | - | 0.8025 | 80.25% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | - | 0.8250 | 82.50% |
| CYP2C8 inhibition | + | 0.7439 | 74.39% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5814 | 58.14% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6141 | 61.41% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.7844 | 78.44% |
| Androgen receptor binding | + | 0.7256 | 72.56% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.6450 | 64.50% |
| Aromatase binding | + | 0.6301 | 63.01% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.6693 | 66.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5174 | 51.74% |
| Fish aquatic toxicity | + | 0.7629 | 76.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.50% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.63% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.11% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.72% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.49% | 86.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.79% | 89.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.38% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.99% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.20% | 94.66% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.00% | 96.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.67% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.59% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.42% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.34% | 95.88% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.19% | 97.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.64% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.92% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78298111 |
| LOTUS | LTS0038604 |
| wikiData | Q105348684 |