Circumdatin M
| Internal ID | 48735331-0f31-46a1-9714-40c753d11764 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | (2R)-17-oxa-6,14,22-triazapentacyclo[12.8.0.02,6.08,13.016,21]docosa-1(22),8,10,12,16(21),18-hexaene-7,15,20-trione |
| SMILES (Canonical) | C1CC2C3=NC4=C(C(=O)N3C5=CC=CC=C5C(=O)N2C1)OC=CC4=O |
| SMILES (Isomeric) | C1C[C@@H]2C3=NC4=C(C(=O)N3C5=CC=CC=C5C(=O)N2C1)OC=CC4=O |
| InChI | InChI=1S/C18H13N3O4/c22-13-7-9-25-15-14(13)19-16-12-6-3-8-20(12)17(23)10-4-1-2-5-11(10)21(16)18(15)24/h1-2,4-5,7,9,12H,3,6,8H2/t12-/m1/s1 |
| InChI Key | IFIGUYSVQWTYDX-GFCCVEGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H13N3O4 |
| Molecular Weight | 335.30 g/mol |
| Exact Mass | 335.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.6086 | 60.86% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6383 | 63.83% |
| BSEP inhibitior | - | 0.6764 | 67.64% |
| P-glycoprotein inhibitior | - | 0.5584 | 55.84% |
| P-glycoprotein substrate | - | 0.6141 | 61.41% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | + | 0.6122 | 61.22% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.9157 | 91.57% |
| CYP2C9 inhibition | - | 0.5935 | 59.35% |
| CYP2C19 inhibition | - | 0.6563 | 65.63% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | + | 0.6974 | 69.74% |
| CYP2C8 inhibition | - | 0.6380 | 63.80% |
| CYP inhibitory promiscuity | - | 0.5633 | 56.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9956 | 99.56% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6566 | 65.66% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6267 | 62.67% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8203 | 82.03% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | + | 0.5604 | 56.04% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | - | 0.5119 | 51.19% |
| Glucocorticoid receptor binding | + | 0.8213 | 82.13% |
| Aromatase binding | + | 0.6031 | 60.31% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5167 | 51.67% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.17% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.17% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.94% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 93.89% | 98.46% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.28% | 91.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 90.16% | 91.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.80% | 93.65% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.64% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.33% | 82.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.73% | 96.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 83.43% | 91.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.14% | 96.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.23% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.30% | 95.83% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.10% | 97.64% |
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 | 146682116 |
| LOTUS | LTS0140264 |
| wikiData | Q105112186 |