Circumdatin F
| Internal ID | 3089b85c-e16c-4b23-9a8d-c427d130da71 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | (7S)-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H13N3O2/c1-10-15-19-13-8-4-2-6-11(13)17(22)20(15)14-9-5-3-7-12(14)16(21)18-10/h2-10H,1H3,(H,18,21)/t10-/m0/s1 |
| InChI Key | QMACPZZZSHLKJM-JTQLQIEISA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C17H13N3O2 |
| Molecular Weight | 291.30 g/mol |
| Exact Mass | 291.100776666 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Circumdatin F_130023 |
| (7S)-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7909 | 79.09% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6527 | 65.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8385 | 83.85% |
| BSEP inhibitior | + | 0.6659 | 66.59% |
| P-glycoprotein inhibitior | - | 0.7255 | 72.55% |
| P-glycoprotein substrate | - | 0.6605 | 66.05% |
| CYP3A4 substrate | + | 0.5769 | 57.69% |
| CYP2C9 substrate | - | 0.5859 | 58.59% |
| CYP2D6 substrate | - | 0.9090 | 90.90% |
| CYP3A4 inhibition | - | 0.9283 | 92.83% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | + | 0.6890 | 68.90% |
| CYP2C8 inhibition | - | 0.6609 | 66.09% |
| CYP inhibitory promiscuity | - | 0.8041 | 80.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.8451 | 84.51% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | + | 0.6763 | 67.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6608 | 66.08% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | II | 0.6020 | 60.20% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | - | 0.5277 | 52.77% |
| Thyroid receptor binding | + | 0.5746 | 57.46% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.7865 | 78.65% |
| PPAR gamma | + | 0.5768 | 57.68% |
| Honey bee toxicity | - | 0.9243 | 92.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5776 | 57.76% |
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 | 98.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.21% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.61% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.52% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.38% | 96.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.17% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.44% | 94.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.55% | 80.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.35% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.29% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.72% | 96.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.93% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.87% | 96.39% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.62% | 92.67% |
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 | 10708688 |
| LOTUS | LTS0196331 |
| wikiData | Q77518203 |