Circumdatin K
| Internal ID | aab9d703-5acc-40db-bfd8-097df12dd9a5 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | 9-hydroxy-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | C1C2=NC3=C(C=CC=C3O)C(=O)N2C4=CC=CC=C4C(=O)N1 |
| SMILES (Isomeric) | C1C2=NC3=C(C=CC=C3O)C(=O)N2C4=CC=CC=C4C(=O)N1 |
| InChI | InChI=1S/C16H11N3O3/c20-12-7-3-5-10-14(12)18-13-8-17-15(21)9-4-1-2-6-11(9)19(13)16(10)22/h1-7,20H,8H2,(H,17,21) |
| InChI Key | KYEPZJDETIRBHT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H11N3O3 |
| Molecular Weight | 293.28 g/mol |
| Exact Mass | 293.08004122 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL2375801 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6532 | 65.32% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7964 | 79.64% |
| BSEP inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.7138 | 71.38% |
| CYP3A4 substrate | + | 0.5805 | 58.05% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.9026 | 90.26% |
| CYP2C9 inhibition | - | 0.6107 | 61.07% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.5177 | 51.77% |
| CYP2C8 inhibition | - | 0.7752 | 77.52% |
| CYP inhibitory promiscuity | - | 0.7930 | 79.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | - | 0.8298 | 82.98% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9438 | 94.38% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4718 | 47.18% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.5591 | 55.91% |
| Thyroid receptor binding | + | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.7038 | 70.38% |
| Aromatase binding | + | 0.5701 | 57.01% |
| PPAR gamma | + | 0.8306 | 83.06% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.7712 | 77.12% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.76% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.95% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.14% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.99% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.99% | 96.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.34% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.13% | 91.11% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 87.86% | 95.72% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.16% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.83% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.80% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.54% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.79% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.15% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.12% | 95.83% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.30% | 82.69% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.63% | 81.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71712668 |
| LOTUS | LTS0070064 |
| wikiData | Q77494737 |